6-chloro-N-[3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]pyridine-3-carboxamide

C30H21ClF2N8O2 — CID 11947854

IUPAC6-chloro-N-[3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(Cl)nc2)cc1-c1nc(NCc2ncc[nH]2)nc2c1ccc(=O)n2-c1c(F)cccc1F
InChIInChI=1S/C30H21ClF2N8O2/c1-16-5-7-18(38-29(43)17-6-9-23(31)36-14-17)13-20(16)26-19-8-10-25(42)41(27-21(32)3-2-4-22(27)33)28(19)40-30(39-26)37-15-24-34-11-12-35-24/h2-14H,15H2,1H3,(H,34,35)(H,38,43)(H,37,39,40)
InChIKeyDFYXZKKXNUYFJU-UHFFFAOYSA-N
MW599.00 g/mol
LogP5.67
Rot. Bonds7

About 6-chloro-N-[3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]pyridine-3-carboxamide

6-chloro-N-[3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]pyridine-3-carboxamide (PubChem CID 11947854) has the molecular formula C30H21ClF2N8O2 and a molecular weight of 599.00 g/mol. Its IUPAC name is 6-chloro-N-[3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]pyridine-3-carboxamide
PubChem CID11947854
Molecular FormulaC30H21ClF2N8O2
Molecular Weight599.00 g/mol
Exact Mass598.14
IUPAC Name6-chloro-N-[3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(Cl)nc2)cc1-c1nc(NCc2ncc[nH]2)nc2c1ccc(=O)n2-c1c(F)cccc1F
InChIInChI=1S/C30H21ClF2N8O2/c1-16-5-7-18(38-29(43)17-6-9-23(31)36-14-17)13-20(16)26-19-8-10-25(42)41(27-21(32)3-2-4-22(27)33)28(19)40-30(39-26)37-15-24-34-11-12-35-24/h2-14H,15H2,1H3,(H,34,35)(H,38,43)(H,37,39,40)
InChIKeyDFYXZKKXNUYFJU-UHFFFAOYSA-N
XLogP5.67
TPSA130.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.00
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]pyridine-3-carboxamide (CID 11947854) is 6-chloro-N-[3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]pyridine-3-carboxamide is Cc1ccc(NC(=O)c2ccc(Cl)nc2)cc1-c1nc(NCc2ncc[nH]2)nc2c1ccc(=O)n2-c1c(F)cccc1F.
What is the InChIKey of 6-chloro-N-[3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]pyridine-3-carboxamide?
The InChIKey is DFYXZKKXNUYFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClF2N8O2/c1-16-5-7-18(38-29(43)17-6-9-23(31)36-14-17)13-20(16)26-19-8-10-25(42)41(27-21(32)3-2-4-22(27)33)28(19)40-30(39-26)37-15-24-34-11-12-35-24/h2-14H,15H2,1H3,(H,34,35)(H,38,43)(H,37,39,40).
What are the key properties of 6-chloro-N-[3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]pyridine-3-carboxamide?
6-chloro-N-[3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]pyridine-3-carboxamide has a molecular weight of 599.00 g/mol, XLogP of 5.67, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]pyridine-3-carboxamide is sourced from PubChem (CID 11947854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).