1-[6-[[4-(3-chloroanilino)-5-fluoropyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[(3R)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;N-[3-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide

C108H103Cl2F5N24O14 — CID 160960894

IUPAC1-[6-[[4-(3-chloroanilino)-5-fluoropyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[(3R)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;N-[3-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)N(C)Cc1ccc(Oc2nc(Nc3cccc(OCCN4CCCC4=O)c3)ncc2F)cc1.C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3cccc(Cl)c3)ncc2F)C1.C=CC(=O)N1CCOc2ccc(Nc3ncc(F)c(Nc4cccc(Cl)c4)n3)cc21.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(CO)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3cc(OC)c(OC)c(OC)c3)ncc2F)c1
InChIInChI=1S/C27H28FN5O4.C22H21FN4O5.C21H17ClFN5O2.C20H18FN5O2.C18H19ClFN5O/c1-3-24(34)32(2)18-19-9-11-21(12-10-19)37-26-23(28)17-29-27(31-26)30-20-6-4-7-22(16-20)36-15-14-33-13-5-8-25(33)35;1-5-19(28)25-13-7-6-8-15(9-13)32-21-16(23)12-24-22(27-21)26-14-10-17(29-2)20(31-4)18(11-14)30-3;1-2-19(29)28-8-9-30-18-7-6-15(11-17(18)28)26-21-24-12-16(23)20(27-21)25-14-5-3-4-13(22)10-14;1-2-18(28)23-15-7-4-8-16(10-15)24-19-17(21)11-22-20(26-19)25-14-6-3-5-13(9-14)12-27;1-2-16(26)25-8-4-7-14(11-25)22-17-15(20)10-21-18(24-17)23-13-6-3-5-12(19)9-13/h3-4,6-7,9-12,16-17H,1,5,8,13-15,18H2,2H3,(H,29,30,31);5-12H,1H2,2-4H3,(H,25,28)(H,24,26,27);2-7,10-12H,1,8-9H2,(H2,24,25,26,27);2-11,27H,1,12H2,(H,23,28)(H2,22,24,25,26);2-3,5-6,9-10,14H,1,4,7-8,11H2,(H2,21,22,23,24)/t;;;;14-/m....1/s1
InChIKeySWZLMLVQMSHNJD-LIDGXMTQSA-N
MW2127.06 g/mol
LogP20.59
Rot. Bonds37

About 1-[6-[[4-(3-chloroanilino)-5-fluoropyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[(3R)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;N-[3-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide

1-[6-[[4-(3-chloroanilino)-5-fluoropyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[(3R)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;N-[3-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 160960894) has the molecular formula C108H103Cl2F5N24O14 and a molecular weight of 2127.06 g/mol. Its IUPAC name is 1-[6-[[4-(3-chloroanilino)-5-fluoropyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[(3R)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;N-[3-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name1-[6-[[4-(3-chloroanilino)-5-fluoropyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[(3R)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;N-[3-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID160960894
Molecular FormulaC108H103Cl2F5N24O14
Molecular Weight2127.06 g/mol
Exact Mass2124.74
IUPAC Name1-[6-[[4-(3-chloroanilino)-5-fluoropyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[(3R)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;N-[3-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)N(C)Cc1ccc(Oc2nc(Nc3cccc(OCCN4CCCC4=O)c3)ncc2F)cc1.C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3cccc(Cl)c3)ncc2F)C1.C=CC(=O)N1CCOc2ccc(Nc3ncc(F)c(Nc4cccc(Cl)c4)n3)cc21.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(CO)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3cc(OC)c(OC)c(OC)c3)ncc2F)c1
InChIInChI=1S/C27H28FN5O4.C22H21FN4O5.C21H17ClFN5O2.C20H18FN5O2.C18H19ClFN5O/c1-3-24(34)32(2)18-19-9-11-21(12-10-19)37-26-23(28)17-29-27(31-26)30-20-6-4-7-22(16-20)36-15-14-33-13-5-8-25(33)35;1-5-19(28)25-13-7-6-8-15(9-13)32-21-16(23)12-24-22(27-21)26-14-10-17(29-2)20(31-4)18(11-14)30-3;1-2-19(29)28-8-9-30-18-7-6-15(11-17(18)28)26-21-24-12-16(23)20(27-21)25-14-5-3-4-13(22)10-14;1-2-18(28)23-15-7-4-8-16(10-15)24-19-17(21)11-22-20(26-19)25-14-6-3-5-13(9-14)12-27;1-2-16(26)25-8-4-7-14(11-25)22-17-15(20)10-21-18(24-17)23-13-6-3-5-12(19)9-13/h3-4,6-7,9-12,16-17H,1,5,8,13-15,18H2,2H3,(H,29,30,31);5-12H,1H2,2-4H3,(H,25,28)(H,24,26,27);2-7,10-12H,1,8-9H2,(H2,24,25,26,27);2-11,27H,1,12H2,(H,23,28)(H2,22,24,25,26);2-3,5-6,9-10,14H,1,4,7-8,11H2,(H2,21,22,23,24)/t;;;;14-/m....1/s1
InChIKeySWZLMLVQMSHNJD-LIDGXMTQSA-N
XLogP20.59
TPSA449.42 Ų
H-Bond Donors11
H-Bond Acceptors32
Rotatable Bonds37
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002127.06
LogP ≤ 520.59
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze 1-[6-[[4-(3-chloroanilino)-5-fluoropyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[(3R)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;N-[3-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[4-(3-chloroanilino)-5-fluoropyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[(3R)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;N-[3-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of 1-[6-[[4-(3-chloroanilino)-5-fluoropyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[(3R)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;N-[3-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 160960894) is 1-[6-[[4-(3-chloroanilino)-5-fluoropyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[(3R)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;N-[3-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for 1-[6-[[4-(3-chloroanilino)-5-fluoropyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[(3R)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;N-[3-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for 1-[6-[[4-(3-chloroanilino)-5-fluoropyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[(3R)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;N-[3-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)N(C)Cc1ccc(Oc2nc(Nc3cccc(OCCN4CCCC4=O)c3)ncc2F)cc1.C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3cccc(Cl)c3)ncc2F)C1.C=CC(=O)N1CCOc2ccc(Nc3ncc(F)c(Nc4cccc(Cl)c4)n3)cc21.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(CO)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3cc(OC)c(OC)c(OC)c3)ncc2F)c1.
What is the InChIKey of 1-[6-[[4-(3-chloroanilino)-5-fluoropyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[(3R)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;N-[3-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is SWZLMLVQMSHNJD-LIDGXMTQSA-N. The full InChI is InChI=1S/C27H28FN5O4.C22H21FN4O5.C21H17ClFN5O2.C20H18FN5O2.C18H19ClFN5O/c1-3-24(34)32(2)18-19-9-11-21(12-10-19)37-26-23(28)17-29-27(31-26)30-20-6-4-7-22(16-20)36-15-14-33-13-5-8-25(33)35;1-5-19(28)25-13-7-6-8-15(9-13)32-21-16(23)12-24-22(27-21)26-14-10-17(29-2)20(31-4)18(11-14)30-3;1-2-19(29)28-8-9-30-18-7-6-15(11-17(18)28)26-21-24-12-16(23)20(27-21)25-14-5-3-4-13(22)10-14;1-2-18(28)23-15-7-4-8-16(10-15)24-19-17(21)11-22-20(26-19)25-14-6-3-5-13(9-14)12-27;1-2-16(26)25-8-4-7-14(11-25)22-17-15(20)10-21-18(24-17)23-13-6-3-5-12(19)9-13/h3-4,6-7,9-12,16-17H,1,5,8,13-15,18H2,2H3,(H,29,30,31);5-12H,1H2,2-4H3,(H,25,28)(H,24,26,27);2-7,10-12H,1,8-9H2,(H2,24,25,26,27);2-11,27H,1,12H2,(H,23,28)(H2,22,24,25,26);2-3,5-6,9-10,14H,1,4,7-8,11H2,(H2,21,22,23,24)/t;;;;14-/m....1/s1.
What are the key properties of 1-[6-[[4-(3-chloroanilino)-5-fluoropyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[(3R)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;N-[3-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
1-[6-[[4-(3-chloroanilino)-5-fluoropyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[(3R)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;N-[3-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 2127.06 g/mol, XLogP of 20.59, 37 rotatable bonds, 11 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[4-(3-chloroanilino)-5-fluoropyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[(3R)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;N-[3-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 160960894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).