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

C36H34F2N8O4 — CID 44622455

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[3-[5-methyl-2-(4-morpholin-4-ylanilino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
SMILESCc1c(C#CCNC(=O)c2cncn(Cc3ccc(F)c(F)c3)c2=O)c(=O)n(C(C)C)c2nc(Nc3ccc(N4CCOCC4)cc3)ncc12
InChIInChI=1S/C36H34F2N8O4/c1-22(2)46-32-28(19-41-36(43-32)42-25-7-9-26(10-8-25)44-13-15-50-16-14-44)23(3)27(35(46)49)5-4-12-40-33(47)29-18-39-21-45(34(29)48)20-24-6-11-30(37)31(38)17-24/h6-11,17-19,21-22H,12-16,20H2,1-3H3,(H,40,47)(H,41,42,43)
InChIKeyMCZXFMVXMAYFQR-UHFFFAOYSA-N
MW680.72 g/mol
LogP3.93
Rot. Bonds8

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

1-[(3,4-difluorophenyl)methyl]-N-[3-[5-methyl-2-(4-morpholin-4-ylanilino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide (PubChem CID 44622455) has the molecular formula C36H34F2N8O4 and a molecular weight of 680.72 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[3-[5-methyl-2-(4-morpholin-4-ylanilino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-[3-[5-methyl-2-(4-morpholin-4-ylanilino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
PubChem CID44622455
Molecular FormulaC36H34F2N8O4
Molecular Weight680.72 g/mol
Exact Mass680.27
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[3-[5-methyl-2-(4-morpholin-4-ylanilino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
SMILESCc1c(C#CCNC(=O)c2cncn(Cc3ccc(F)c(F)c3)c2=O)c(=O)n(C(C)C)c2nc(Nc3ccc(N4CCOCC4)cc3)ncc12
InChIInChI=1S/C36H34F2N8O4/c1-22(2)46-32-28(19-41-36(43-32)42-25-7-9-26(10-8-25)44-13-15-50-16-14-44)23(3)27(35(46)49)5-4-12-40-33(47)29-18-39-21-45(34(29)48)20-24-6-11-30(37)31(38)17-24/h6-11,17-19,21-22H,12-16,20H2,1-3H3,(H,40,47)(H,41,42,43)
InChIKeyMCZXFMVXMAYFQR-UHFFFAOYSA-N
XLogP3.93
TPSA136.27 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.72
LogP ≤ 53.93
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]-N-[3-[5-methyl-2-(4-morpholin-4-ylanilino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-[5-methyl-2-(4-morpholin-4-ylanilino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide (CID 44622455) is 1-[(3,4-difluorophenyl)methyl]-N-[3-[5-methyl-2-(4-morpholin-4-ylanilino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[3-[5-methyl-2-(4-morpholin-4-ylanilino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[3-[5-methyl-2-(4-morpholin-4-ylanilino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide is Cc1c(C#CCNC(=O)c2cncn(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]-N-[3-[5-methyl-2-(4-morpholin-4-ylanilino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
The InChIKey is MCZXFMVXMAYFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F2N8O4/c1-22(2)46-32-28(19-41-36(43-32)42-25-7-9-26(10-8-25)44-13-15-50-16-14-44)23(3)27(35(46)49)5-4-12-40-33(47)29-18-39-21-45(34(29)48)20-24-6-11-30(37)31(38)17-24/h6-11,17-19,21-22H,12-16,20H2,1-3H3,(H,40,47)(H,41,42,43).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[3-[5-methyl-2-(4-morpholin-4-ylanilino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[3-[5-methyl-2-(4-morpholin-4-ylanilino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide has a molecular weight of 680.72 g/mol, XLogP of 3.93, 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]-N-[3-[5-methyl-2-(4-morpholin-4-ylanilino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 44622455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).