1-[(6-chloro-3-pyridinyl)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]-2-oxopyridine-3-carboxamide

C36H35ClN8O4 — CID 44629250

IUPAC1-[(6-chloro-3-pyridinyl)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]-2-oxopyridine-3-carboxamide
SMILESCc1c(C#CCNC(=O)c2cccn(Cc3ccc(Cl)nc3)c2=O)c(=O)n(C(C)C)c2nc(Nc3ccc(N4CCOCC4)cc3)ncc12
InChIInChI=1S/C36H35ClN8O4/c1-23(2)45-32-30(21-40-36(42-32)41-26-9-11-27(12-10-26)43-16-18-49-19-17-43)24(3)28(35(45)48)6-4-14-38-33(46)29-7-5-15-44(34(29)47)22-25-8-13-31(37)39-20-25/h5,7-13,15,20-21,23H,14,16-19,22H2,1-3H3,(H,38,46)(H,40,41,42)
InChIKeyHTAQISUUFMLIRI-UHFFFAOYSA-N
MW679.18 g/mol
LogP4.30
Rot. Bonds8

About 1-[(6-chloro-3-pyridinyl)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]-2-oxopyridine-3-carboxamide

1-[(6-chloro-3-pyridinyl)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]-2-oxopyridine-3-carboxamide (PubChem CID 44629250) has the molecular formula C36H35ClN8O4 and a molecular weight of 679.18 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)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]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)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]-2-oxopyridine-3-carboxamide
PubChem CID44629250
Molecular FormulaC36H35ClN8O4
Molecular Weight679.18 g/mol
Exact Mass678.25
IUPAC Name1-[(6-chloro-3-pyridinyl)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]-2-oxopyridine-3-carboxamide
SMILESCc1c(C#CCNC(=O)c2cccn(Cc3ccc(Cl)nc3)c2=O)c(=O)n(C(C)C)c2nc(Nc3ccc(N4CCOCC4)cc3)ncc12
InChIInChI=1S/C36H35ClN8O4/c1-23(2)45-32-30(21-40-36(42-32)41-26-9-11-27(12-10-26)43-16-18-49-19-17-43)24(3)28(35(45)48)6-4-14-38-33(46)29-7-5-15-44(34(29)47)22-25-8-13-31(37)39-20-25/h5,7-13,15,20-21,23H,14,16-19,22H2,1-3H3,(H,38,46)(H,40,41,42)
InChIKeyHTAQISUUFMLIRI-UHFFFAOYSA-N
XLogP4.30
TPSA136.27 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.18
LogP ≤ 54.30
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': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)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]-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)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]-2-oxopyridine-3-carboxamide (CID 44629250) is 1-[(6-chloro-3-pyridinyl)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]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)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]-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)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]-2-oxopyridine-3-carboxamide is Cc1c(C#CCNC(=O)c2cccn(Cc3ccc(Cl)nc3)c2=O)c(=O)n(C(C)C)c2nc(Nc3ccc(N4CCOCC4)cc3)ncc12.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)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]-2-oxopyridine-3-carboxamide?
The InChIKey is HTAQISUUFMLIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35ClN8O4/c1-23(2)45-32-30(21-40-36(42-32)41-26-9-11-27(12-10-26)43-16-18-49-19-17-43)24(3)28(35(45)48)6-4-14-38-33(46)29-7-5-15-44(34(29)47)22-25-8-13-31(37)39-20-25/h5,7-13,15,20-21,23H,14,16-19,22H2,1-3H3,(H,38,46)(H,40,41,42).
What are the key properties of 1-[(6-chloro-3-pyridinyl)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]-2-oxopyridine-3-carboxamide?
1-[(6-chloro-3-pyridinyl)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]-2-oxopyridine-3-carboxamide has a molecular weight of 679.18 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)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]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 44629250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).