1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-[5-methyl-2-(4-morpholin-4-ylanilino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-5-oxopyrazole-4-carboxamide

C37H38F2N8O4 — CID 44622379

IUPAC1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-[5-methyl-2-(4-morpholin-4-ylanilino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-5-oxopyrazole-4-carboxamide
SMILESCc1c(C#CCNC(=O)c2c(C)n(C)n(Cc3ccc(F)c(F)c3)c2=O)c(=O)n(C(C)C)c2nc(Nc3ccc(N4CCOCC4)cc3)ncc12
InChIInChI=1S/C37H38F2N8O4/c1-22(2)47-33-29(20-41-37(43-33)42-26-9-11-27(12-10-26)45-15-17-51-18-16-45)23(3)28(35(47)49)7-6-14-40-34(48)32-24(4)44(5)46(36(32)50)21-25-8-13-30(38)31(39)19-25/h8-13,19-20,22H,14-18,21H2,1-5H3,(H,40,48)(H,41,42,43)
InChIKeyNGBJFKYATPCNDI-UHFFFAOYSA-N
MW696.76 g/mol
LogP4.18
Rot. Bonds8

About 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-[5-methyl-2-(4-morpholin-4-ylanilino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-5-oxopyrazole-4-carboxamide

1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-[5-methyl-2-(4-morpholin-4-ylanilino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-5-oxopyrazole-4-carboxamide (PubChem CID 44622379) has the molecular formula C37H38F2N8O4 and a molecular weight of 696.76 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-[5-methyl-2-(4-morpholin-4-ylanilino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-5-oxopyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-[5-methyl-2-(4-morpholin-4-ylanilino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-5-oxopyrazole-4-carboxamide
PubChem CID44622379
Molecular FormulaC37H38F2N8O4
Molecular Weight696.76 g/mol
Exact Mass696.30
IUPAC Name1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-[5-methyl-2-(4-morpholin-4-ylanilino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-5-oxopyrazole-4-carboxamide
SMILESCc1c(C#CCNC(=O)c2c(C)n(C)n(Cc3ccc(F)c(F)c3)c2=O)c(=O)n(C(C)C)c2nc(Nc3ccc(N4CCOCC4)cc3)ncc12
InChIInChI=1S/C37H38F2N8O4/c1-22(2)47-33-29(20-41-37(43-33)42-26-9-11-27(12-10-26)45-15-17-51-18-16-45)23(3)28(35(47)49)7-6-14-40-34(48)32-24(4)44(5)46(36(32)50)21-25-8-13-30(38)31(39)19-25/h8-13,19-20,22H,14-18,21H2,1-5H3,(H,40,48)(H,41,42,43)
InChIKeyNGBJFKYATPCNDI-UHFFFAOYSA-N
XLogP4.18
TPSA128.31 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.76
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-[5-methyl-2-(4-morpholin-4-ylanilino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-5-oxopyrazole-4-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-[5-methyl-2-(4-morpholin-4-ylanilino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-5-oxopyrazole-4-carboxamide (CID 44622379) is 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-[5-methyl-2-(4-morpholin-4-ylanilino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-5-oxopyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-[5-methyl-2-(4-morpholin-4-ylanilino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-5-oxopyrazole-4-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-[5-methyl-2-(4-morpholin-4-ylanilino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-5-oxopyrazole-4-carboxamide is Cc1c(C#CCNC(=O)c2c(C)n(C)n(Cc3ccc(F)c(F)c3)c2=O)c(=O)n(C(C)C)c2nc(Nc3ccc(N4CCOCC4)cc3)ncc12.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-[5-methyl-2-(4-morpholin-4-ylanilino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-5-oxopyrazole-4-carboxamide?
The InChIKey is NGBJFKYATPCNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F2N8O4/c1-22(2)47-33-29(20-41-37(43-33)42-26-9-11-27(12-10-26)45-15-17-51-18-16-45)23(3)28(35(47)49)7-6-14-40-34(48)32-24(4)44(5)46(36(32)50)21-25-8-13-30(38)31(39)19-25/h8-13,19-20,22H,14-18,21H2,1-5H3,(H,40,48)(H,41,42,43).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-[5-methyl-2-(4-morpholin-4-ylanilino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-5-oxopyrazole-4-carboxamide?
1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-[5-methyl-2-(4-morpholin-4-ylanilino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-5-oxopyrazole-4-carboxamide has a molecular weight of 696.76 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-[5-methyl-2-(4-morpholin-4-ylanilino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-5-oxopyrazole-4-carboxamide is sourced from PubChem (CID 44622379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).