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-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide

C113H113ClF5N25O15 — CID 158654187

IUPAC1-[(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-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-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)Nc1cccc(Nc2nc(Nc3cccc(CO)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCCN4CCCC4=O)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3cc(OC)c(OC)c(OC)c3)ncc2F)c1
InChIInChI=1S/C27H28FN5O4.C26H27FN6O3.C22H21FN4O5.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;1-2-23(34)29-18-7-3-8-19(15-18)30-25-22(27)17-28-26(32-25)31-20-9-4-10-21(16-20)36-14-6-13-33-12-5-11-24(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;1-2-18(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);2-4,7-10,15-17H,1,5-6,11-14H2,(H,29,34)(H2,28,30,31,32);5-12H,1H2,2-4H3,(H,25,28)(H,24,26,27);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
InChIKeyIBXQOVKCQCIABD-LIDGXMTQSA-N
MW2191.75 g/mol
LogP20.54
Rot. Bonds43

About 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-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide

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-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 158654187) has the molecular formula C113H113ClF5N25O15 and a molecular weight of 2191.75 g/mol. Its IUPAC name is 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-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name1-[(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-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID158654187
Molecular FormulaC113H113ClF5N25O15
Molecular Weight2191.75 g/mol
Exact Mass2189.85
IUPAC Name1-[(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-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-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)Nc1cccc(Nc2nc(Nc3cccc(CO)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCCN4CCCC4=O)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3cc(OC)c(OC)c(OC)c3)ncc2F)c1
InChIInChI=1S/C27H28FN5O4.C26H27FN6O3.C22H21FN4O5.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;1-2-23(34)29-18-7-3-8-19(15-18)30-25-22(27)17-28-26(32-25)31-20-9-4-10-21(16-20)36-14-6-13-33-12-5-11-24(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;1-2-18(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);2-4,7-10,15-17H,1,5-6,11-14H2,(H,29,34)(H2,28,30,31,32);5-12H,1H2,2-4H3,(H,25,28)(H,24,26,27);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
InChIKeyIBXQOVKCQCIABD-LIDGXMTQSA-N
XLogP20.54
TPSA478.52 Ų
H-Bond Donors12
H-Bond Acceptors33
Rotatable Bonds43
Heavy Atoms159
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002191.75
LogP ≤ 520.54
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze 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-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-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-[(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-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of 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-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 158654187) is 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-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-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-[(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-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for 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-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-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)Nc1cccc(Nc2nc(Nc3cccc(CO)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCCN4CCCC4=O)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3cc(OC)c(OC)c(OC)c3)ncc2F)c1.
What is the InChIKey of 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-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is IBXQOVKCQCIABD-LIDGXMTQSA-N. The full InChI is InChI=1S/C27H28FN5O4.C26H27FN6O3.C22H21FN4O5.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;1-2-23(34)29-18-7-3-8-19(15-18)30-25-22(27)17-28-26(32-25)31-20-9-4-10-21(16-20)36-14-6-13-33-12-5-11-24(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;1-2-18(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);2-4,7-10,15-17H,1,5-6,11-14H2,(H,29,34)(H2,28,30,31,32);5-12H,1H2,2-4H3,(H,25,28)(H,24,26,27);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-[(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-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
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-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 2191.75 g/mol, XLogP of 20.54, 43 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 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-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 158654187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).