8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[4-fluoro-3-(hydroxymethyl)anilino]pyrido[2,3-d]pyrimidin-7-one

C30H28ClFN6O2 — CID 177381197

IUPAC8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[4-fluoro-3-(hydroxymethyl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCc1cccc(-c2ccc(-c3cc4cnc(Nc5ccc(F)c(CO)c5)nc4n(CCCCN)c3=O)c(Cl)c2)n1
InChIInChI=1S/C30H28ClFN6O2/c1-18-5-4-6-27(35-18)19-7-9-23(25(31)15-19)24-14-20-16-34-30(36-22-8-10-26(32)21(13-22)17-39)37-28(20)38(29(24)40)12-3-2-11-33/h4-10,13-16,39H,2-3,11-12,17,33H2,1H3,(H,34,36,37)
InChIKeyIVOHEBHEHOPDOX-UHFFFAOYSA-N
MW559.05 g/mol
LogP5.60
Rot. Bonds9

About 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[4-fluoro-3-(hydroxymethyl)anilino]pyrido[2,3-d]pyrimidin-7-one

8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[4-fluoro-3-(hydroxymethyl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 177381197) has the molecular formula C30H28ClFN6O2 and a molecular weight of 559.05 g/mol. Its IUPAC name is 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[4-fluoro-3-(hydroxymethyl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[4-fluoro-3-(hydroxymethyl)anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID177381197
Molecular FormulaC30H28ClFN6O2
Molecular Weight559.05 g/mol
Exact Mass558.19
IUPAC Name8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[4-fluoro-3-(hydroxymethyl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCc1cccc(-c2ccc(-c3cc4cnc(Nc5ccc(F)c(CO)c5)nc4n(CCCCN)c3=O)c(Cl)c2)n1
InChIInChI=1S/C30H28ClFN6O2/c1-18-5-4-6-27(35-18)19-7-9-23(25(31)15-19)24-14-20-16-34-30(36-22-8-10-26(32)21(13-22)17-39)37-28(20)38(29(24)40)12-3-2-11-33/h4-10,13-16,39H,2-3,11-12,17,33H2,1H3,(H,34,36,37)
InChIKeyIVOHEBHEHOPDOX-UHFFFAOYSA-N
XLogP5.60
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.05
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

PD-166326
CID 447700
3-((6-(2,6-Dichlorophenyl)-8-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl)amino)benzoic acid
CID 5327916
Type II inhibitor, 12
CID 53348084
Type II inhibitor, 13
CID 53348085
6-(2,6-dichlorophenyl)-2-(3-((2,3-dihydroxypropoxy)methyl)phenylamino)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one
CID 10413666
8-[(4-Aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(ethylamino)pyrido[2,3-d]pyrimidin-7-one
CID 90468049
[4-[5-[2-(6-Amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 58072813
[4-[5-[2-(6-Amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 58072877
4-[2-amino-5-(3-methylimidazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045623
8-(4-Azanylbutyl)-2-[1,3-bis(oxidanyl)propan-2-ylamino]-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one
CID 169408422
Type I progenitor, 11
CID 53348083
6-(2,6-Dichloro-3-hydroxymethyl-phenyl)-8-methyl-2-phenylamino-8H-pyrido[2,3-d]pyrimidin-7-one
CID 44390951

Frequently Asked Questions

What is the IUPAC name of 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[4-fluoro-3-(hydroxymethyl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[4-fluoro-3-(hydroxymethyl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 177381197) is 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[4-fluoro-3-(hydroxymethyl)anilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[4-fluoro-3-(hydroxymethyl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[4-fluoro-3-(hydroxymethyl)anilino]pyrido[2,3-d]pyrimidin-7-one is Cc1cccc(-c2ccc(-c3cc4cnc(Nc5ccc(F)c(CO)c5)nc4n(CCCCN)c3=O)c(Cl)c2)n1.
What is the InChIKey of 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[4-fluoro-3-(hydroxymethyl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is IVOHEBHEHOPDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClFN6O2/c1-18-5-4-6-27(35-18)19-7-9-23(25(31)15-19)24-14-20-16-34-30(36-22-8-10-26(32)21(13-22)17-39)37-28(20)38(29(24)40)12-3-2-11-33/h4-10,13-16,39H,2-3,11-12,17,33H2,1H3,(H,34,36,37).
What are the key properties of 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[4-fluoro-3-(hydroxymethyl)anilino]pyrido[2,3-d]pyrimidin-7-one?
8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[4-fluoro-3-(hydroxymethyl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 559.05 g/mol, XLogP of 5.60, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[4-fluoro-3-(hydroxymethyl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 177381197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).