1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;N-[3-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enamide;2-anilino-N-[(4-methoxyphenyl)methyl]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;2-anilino-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C106H96ClF5N26O10 — CID 159182749

IUPAC1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;N-[3-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enamide;2-anilino-N-[(4-methoxyphenyl)methyl]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;2-anilino-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)N1CCC(Nc2nc(Nc3ccccc3)ncc2F)CC1.C=CC(=O)Nc1cc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)ccc1Cl.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)ncc2C(=O)NCc2ccc(OC)cc2)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)ncc2C(N)=O)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccccc3)ncc2F)c1
InChIInChI=1S/C28H26N6O3.C21H17ClF3N5O2.C20H18N6O2.C19H15FN4O2.C18H20FN5O/c1-3-25(35)31-21-10-7-11-22(16-21)32-26-24(18-30-28(34-26)33-20-8-5-4-6-9-20)27(36)29-17-19-12-14-23(37-2)15-13-19;1-3-18(31)29-17-10-13(7-8-16(17)22)27-19-15(21(23,24)25)11-26-20(30-19)28-12-5-4-6-14(9-12)32-2;1-2-17(27)23-14-9-6-10-15(11-14)24-19-16(18(21)28)12-22-20(26-19)25-13-7-4-3-5-8-13;1-2-17(25)22-14-9-6-10-15(11-14)26-18-16(20)12-21-19(24-18)23-13-7-4-3-5-8-13;1-2-16(25)24-10-8-14(9-11-24)21-17-15(19)12-20-18(23-17)22-13-6-4-3-5-7-13/h3-16,18H,1,17H2,2H3,(H,29,36)(H,31,35)(H2,30,32,33,34);3-11H,1H2,2H3,(H,29,31)(H2,26,27,28,30);2-12H,1H2,(H2,21,28)(H,23,27)(H2,22,24,25,26);2-12H,1H2,(H,22,25)(H,21,23,24);2-7,12,14H,1,8-11H2,(H2,20,21,22,23)
InChIKeyKNCLFBMXEJJCFX-UHFFFAOYSA-N
MW2024.55 g/mol
LogP21.21
Rot. Bonds35

About 1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;N-[3-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enamide;2-anilino-N-[(4-methoxyphenyl)methyl]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;2-anilino-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;N-[3-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enamide;2-anilino-N-[(4-methoxyphenyl)methyl]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;2-anilino-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 159182749) has the molecular formula C106H96ClF5N26O10 and a molecular weight of 2024.55 g/mol. Its IUPAC name is 1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;N-[3-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enamide;2-anilino-N-[(4-methoxyphenyl)methyl]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;2-anilino-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound Name1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;N-[3-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enamide;2-anilino-N-[(4-methoxyphenyl)methyl]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;2-anilino-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID159182749
Molecular FormulaC106H96ClF5N26O10
Molecular Weight2024.55 g/mol
Exact Mass2022.74
IUPAC Name1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;N-[3-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enamide;2-anilino-N-[(4-methoxyphenyl)methyl]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;2-anilino-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)N1CCC(Nc2nc(Nc3ccccc3)ncc2F)CC1.C=CC(=O)Nc1cc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)ccc1Cl.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)ncc2C(=O)NCc2ccc(OC)cc2)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)ncc2C(N)=O)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccccc3)ncc2F)c1
InChIInChI=1S/C28H26N6O3.C21H17ClF3N5O2.C20H18N6O2.C19H15FN4O2.C18H20FN5O/c1-3-25(35)31-21-10-7-11-22(16-21)32-26-24(18-30-28(34-26)33-20-8-5-4-6-9-20)27(36)29-17-19-12-14-23(37-2)15-13-19;1-3-18(31)29-17-10-13(7-8-16(17)22)27-19-15(21(23,24)25)11-26-20(30-19)28-12-5-4-6-14(9-12)32-2;1-2-17(27)23-14-9-6-10-15(11-14)24-19-16(18(21)28)12-22-20(26-19)25-13-7-4-3-5-8-13;1-2-17(25)22-14-9-6-10-15(11-14)26-18-16(20)12-21-19(24-18)23-13-7-4-3-5-8-13;1-2-16(25)24-10-8-14(9-11-24)21-17-15(19)12-20-18(23-17)22-13-6-4-3-5-7-13/h3-16,18H,1,17H2,2H3,(H,29,36)(H,31,35)(H2,30,32,33,34);3-11H,1H2,2H3,(H,29,31)(H2,26,27,28,30);2-12H,1H2,(H2,21,28)(H,23,27)(H2,22,24,25,26);2-12H,1H2,(H,22,25)(H,21,23,24);2-7,12,14H,1,8-11H2,(H2,20,21,22,23)
InChIKeyKNCLFBMXEJJCFX-UHFFFAOYSA-N
XLogP21.21
TPSA473.76 Ų
H-Bond Donors15
H-Bond Acceptors29
Rotatable Bonds35
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002024.55
LogP ≤ 521.21
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze 1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;N-[3-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enamide;2-anilino-N-[(4-methoxyphenyl)methyl]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;2-anilino-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;N-[3-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enamide;2-anilino-N-[(4-methoxyphenyl)methyl]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;2-anilino-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of 1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;N-[3-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enamide;2-anilino-N-[(4-methoxyphenyl)methyl]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;2-anilino-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 159182749) is 1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;N-[3-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enamide;2-anilino-N-[(4-methoxyphenyl)methyl]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;2-anilino-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for 1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;N-[3-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enamide;2-anilino-N-[(4-methoxyphenyl)methyl]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;2-anilino-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for 1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;N-[3-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enamide;2-anilino-N-[(4-methoxyphenyl)methyl]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;2-anilino-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)N1CCC(Nc2nc(Nc3ccccc3)ncc2F)CC1.C=CC(=O)Nc1cc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)ccc1Cl.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)ncc2C(=O)NCc2ccc(OC)cc2)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)ncc2C(N)=O)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccccc3)ncc2F)c1.
What is the InChIKey of 1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;N-[3-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enamide;2-anilino-N-[(4-methoxyphenyl)methyl]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;2-anilino-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is KNCLFBMXEJJCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O3.C21H17ClF3N5O2.C20H18N6O2.C19H15FN4O2.C18H20FN5O/c1-3-25(35)31-21-10-7-11-22(16-21)32-26-24(18-30-28(34-26)33-20-8-5-4-6-9-20)27(36)29-17-19-12-14-23(37-2)15-13-19;1-3-18(31)29-17-10-13(7-8-16(17)22)27-19-15(21(23,24)25)11-26-20(30-19)28-12-5-4-6-14(9-12)32-2;1-2-17(27)23-14-9-6-10-15(11-14)24-19-16(18(21)28)12-22-20(26-19)25-13-7-4-3-5-8-13;1-2-17(25)22-14-9-6-10-15(11-14)26-18-16(20)12-21-19(24-18)23-13-7-4-3-5-8-13;1-2-16(25)24-10-8-14(9-11-24)21-17-15(19)12-20-18(23-17)22-13-6-4-3-5-7-13/h3-16,18H,1,17H2,2H3,(H,29,36)(H,31,35)(H2,30,32,33,34);3-11H,1H2,2H3,(H,29,31)(H2,26,27,28,30);2-12H,1H2,(H2,21,28)(H,23,27)(H2,22,24,25,26);2-12H,1H2,(H,22,25)(H,21,23,24);2-7,12,14H,1,8-11H2,(H2,20,21,22,23).
What are the key properties of 1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;N-[3-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enamide;2-anilino-N-[(4-methoxyphenyl)methyl]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;2-anilino-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;N-[3-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enamide;2-anilino-N-[(4-methoxyphenyl)methyl]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;2-anilino-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 2024.55 g/mol, XLogP of 21.21, 35 rotatable bonds, 15 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;N-[3-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enamide;2-anilino-N-[(4-methoxyphenyl)methyl]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;2-anilino-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 159182749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).