N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]sulfanylpiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide

C114H120F4N24O18S4 — CID 158125526

IUPACN-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]sulfanylpiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)Cc1ccc(Oc2nc(Nc3cccc(OCCCS(C)(=O)=O)c3)ncc2F)cc1.C=CC(=O)N1CCC[C@@H](Sc2nc(Nc3cccc(OC)c3)ncc2F)C1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2C2CC2)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)N(S(C)(=O)=O)CCO4)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCCS(C)(=O)=O)c3)ncc2F)c1
InChIInChI=1S/C25H27FN4O5S.C25H27N5O3.C23H24FN5O4S.C22H21FN6O4S.C19H21FN4O2S/c1-4-23(31)30(2)17-18-9-11-20(12-10-18)35-24-22(26)16-27-25(29-24)28-19-7-5-8-21(15-19)34-13-6-14-36(3,32)33;1-3-23(31)27-19-5-4-6-20(15-19)28-24-22(17-7-8-17)16-26-25(30-24)29-18-9-11-21(12-10-18)33-14-13-32-2;1-3-21(30)26-16-7-4-8-17(13-16)27-22-20(24)15-25-23(29-22)28-18-9-5-10-19(14-18)33-11-6-12-34(2,31)32;1-3-20(30)25-14-5-4-6-15(11-14)26-21-17(23)13-24-22(28-21)27-16-7-8-19-18(12-16)29(9-10-33-19)34(2,31)32;1-3-17(25)24-9-5-8-15(12-24)27-18-16(20)11-21-19(23-18)22-13-6-4-7-14(10-13)26-2/h4-5,7-12,15-16H,1,6,13-14,17H2,2-3H3,(H,27,28,29);3-6,9-12,15-17H,1,7-8,13-14H2,2H3,(H,27,31)(H2,26,28,29,30);3-5,7-10,13-15H,1,6,11-12H2,2H3,(H,26,30)(H2,25,27,28,29);3-8,11-13H,1,9-10H2,2H3,(H,25,30)(H2,24,26,27,28);3-4,6-7,10-11,15H,1,5,8-9,12H2,2H3,(H,21,22,23)/t;;;;15-/m....1/s1
InChIKeyFSCVSMQHPRVAJV-SNGXIWJFSA-N
MW2318.62 g/mol
LogP20.16
Rot. Bonds47

About N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]sulfanylpiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide

N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]sulfanylpiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide (PubChem CID 158125526) has the molecular formula C114H120F4N24O18S4 and a molecular weight of 2318.62 g/mol. Its IUPAC name is N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]sulfanylpiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]sulfanylpiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide
PubChem CID158125526
Molecular FormulaC114H120F4N24O18S4
Molecular Weight2318.62 g/mol
Exact Mass2316.80
IUPAC NameN-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]sulfanylpiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)Cc1ccc(Oc2nc(Nc3cccc(OCCCS(C)(=O)=O)c3)ncc2F)cc1.C=CC(=O)N1CCC[C@@H](Sc2nc(Nc3cccc(OC)c3)ncc2F)C1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2C2CC2)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)N(S(C)(=O)=O)CCO4)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCCS(C)(=O)=O)c3)ncc2F)c1
InChIInChI=1S/C25H27FN4O5S.C25H27N5O3.C23H24FN5O4S.C22H21FN6O4S.C19H21FN4O2S/c1-4-23(31)30(2)17-18-9-11-20(12-10-18)35-24-22(26)16-27-25(29-24)28-19-7-5-8-21(15-19)34-13-6-14-36(3,32)33;1-3-23(31)27-19-5-4-6-20(15-19)28-24-22(17-7-8-17)16-26-25(30-24)29-18-9-11-21(12-10-18)33-14-13-32-2;1-3-21(30)26-16-7-4-8-17(13-16)27-22-20(24)15-25-23(29-22)28-18-9-5-10-19(14-18)33-11-6-12-34(2,31)32;1-3-20(30)25-14-5-4-6-15(11-14)26-21-17(23)13-24-22(28-21)27-16-7-8-19-18(12-16)29(9-10-33-19)34(2,31)32;1-3-17(25)24-9-5-8-15(12-24)27-18-16(20)11-21-19(23-18)22-13-6-4-7-14(10-13)26-2/h4-5,7-12,15-16H,1,6,13-14,17H2,2-3H3,(H,27,28,29);3-6,9-12,15-17H,1,7-8,13-14H2,2H3,(H,27,31)(H2,26,28,29,30);3-5,7-10,13-15H,1,6,11-12H2,2H3,(H,26,30)(H2,25,27,28,29);3-8,11-13H,1,9-10H2,2H3,(H,25,30)(H2,24,26,27,28);3-4,6-7,10-11,15H,1,5,8-9,12H2,2H3,(H,21,22,23)/t;;;;15-/m....1/s1
InChIKeyFSCVSMQHPRVAJV-SNGXIWJFSA-N
XLogP20.16
TPSA523.33 Ų
H-Bond Donors11
H-Bond Acceptors37
Rotatable Bonds47
Heavy Atoms164
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002318.62
LogP ≤ 520.16
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]sulfanylpiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]sulfanylpiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide?
The IUPAC name of N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]sulfanylpiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide (CID 158125526) is N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]sulfanylpiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]sulfanylpiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide?
The canonical SMILES for N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]sulfanylpiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide is C=CC(=O)N(C)Cc1ccc(Oc2nc(Nc3cccc(OCCCS(C)(=O)=O)c3)ncc2F)cc1.C=CC(=O)N1CCC[C@@H](Sc2nc(Nc3cccc(OC)c3)ncc2F)C1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2C2CC2)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)N(S(C)(=O)=O)CCO4)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCCS(C)(=O)=O)c3)ncc2F)c1.
What is the InChIKey of N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]sulfanylpiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide?
The InChIKey is FSCVSMQHPRVAJV-SNGXIWJFSA-N. The full InChI is InChI=1S/C25H27FN4O5S.C25H27N5O3.C23H24FN5O4S.C22H21FN6O4S.C19H21FN4O2S/c1-4-23(31)30(2)17-18-9-11-20(12-10-18)35-24-22(26)16-27-25(29-24)28-19-7-5-8-21(15-19)34-13-6-14-36(3,32)33;1-3-23(31)27-19-5-4-6-20(15-19)28-24-22(17-7-8-17)16-26-25(30-24)29-18-9-11-21(12-10-18)33-14-13-32-2;1-3-21(30)26-16-7-4-8-17(13-16)27-22-20(24)15-25-23(29-22)28-18-9-5-10-19(14-18)33-11-6-12-34(2,31)32;1-3-20(30)25-14-5-4-6-15(11-14)26-21-17(23)13-24-22(28-21)27-16-7-8-19-18(12-16)29(9-10-33-19)34(2,31)32;1-3-17(25)24-9-5-8-15(12-24)27-18-16(20)11-21-19(23-18)22-13-6-4-7-14(10-13)26-2/h4-5,7-12,15-16H,1,6,13-14,17H2,2-3H3,(H,27,28,29);3-6,9-12,15-17H,1,7-8,13-14H2,2H3,(H,27,31)(H2,26,28,29,30);3-5,7-10,13-15H,1,6,11-12H2,2H3,(H,26,30)(H2,25,27,28,29);3-8,11-13H,1,9-10H2,2H3,(H,25,30)(H2,24,26,27,28);3-4,6-7,10-11,15H,1,5,8-9,12H2,2H3,(H,21,22,23)/t;;;;15-/m....1/s1.
What are the key properties of N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]sulfanylpiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide?
N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]sulfanylpiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide has a molecular weight of 2318.62 g/mol, XLogP of 20.16, 47 rotatable bonds, 11 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]sulfanylpiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 158125526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).