methyl 3-[6-cyclopropyl-4-(2-methylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoate

C32H35FN6O3 — CID 175307134

IUPACmethyl 3-[6-cyclopropyl-4-(2-methylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(-c2nc3c(cc2C2CC2)c(N2CCNCC2C)nc(=O)n3-c2c(C)ccnc2C(C)C)c1
InChIInChI=1S/C32H35FN6O3/c1-17(2)26-28(18(3)10-11-35-26)39-30-24(29(37-32(39)41)38-13-12-34-16-19(38)4)15-22(20-6-7-20)27(36-30)23-14-21(31(40)42-5)8-9-25(23)33/h8-11,14-15,17,19-20,34H,6-7,12-13,16H2,1-5H3
InChIKeyWQFYIEDQWSAWPZ-UHFFFAOYSA-N
MW570.67 g/mol
LogP4.88
Rot. Bonds6

About methyl 3-[6-cyclopropyl-4-(2-methylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoate

methyl 3-[6-cyclopropyl-4-(2-methylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoate (PubChem CID 175307134) has the molecular formula C32H35FN6O3 and a molecular weight of 570.67 g/mol. Its IUPAC name is methyl 3-[6-cyclopropyl-4-(2-methylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[6-cyclopropyl-4-(2-methylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoate
PubChem CID175307134
Molecular FormulaC32H35FN6O3
Molecular Weight570.67 g/mol
Exact Mass570.28
IUPAC Namemethyl 3-[6-cyclopropyl-4-(2-methylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(-c2nc3c(cc2C2CC2)c(N2CCNCC2C)nc(=O)n3-c2c(C)ccnc2C(C)C)c1
InChIInChI=1S/C32H35FN6O3/c1-17(2)26-28(18(3)10-11-35-26)39-30-24(29(37-32(39)41)38-13-12-34-16-19(38)4)15-22(20-6-7-20)27(36-30)23-14-21(31(40)42-5)8-9-25(23)33/h8-11,14-15,17,19-20,34H,6-7,12-13,16H2,1-5H3
InChIKeyWQFYIEDQWSAWPZ-UHFFFAOYSA-N
XLogP4.88
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.67
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 3-[6-cyclopropyl-4-(2-methylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[6-chloro-7-(2-fluoro-5-methoxycarbonylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 175271251
7-(5-chloro-2-fluorophenyl)-6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 162732784
6-fluoro-7-[2-fluoro-6-(hydroxymethyl)phenyl]-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 155774954
6-fluoro-7-(2-fluoro-6-propan-2-ylsulfanylphenyl)-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 155774839
tert-butyl (2R,5S)-4-[6-cyclopropyl-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 162732726
6-cyclopropyl-7-(2-methoxy-3-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
CID 175696071
(3S)-4-[6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-phenylpyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 175307325
3-[6-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoic acid
CID 175271221
7-chloro-1-(2-cyclopropyl-4-methyl-3-pyridinyl)-6-fluoro-4-[(2S)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 142482403
1-(2,4-dimethyl-3-pyridinyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 167088579
6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(6-fluoro-1-benzofuran-7-yl)-4-[(2S)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 155774902
4-[6-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-(2,3,4-trifluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 175271238

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-cyclopropyl-4-(2-methylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoate?
The IUPAC name of methyl 3-[6-cyclopropyl-4-(2-methylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoate (CID 175307134) is methyl 3-[6-cyclopropyl-4-(2-methylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[6-cyclopropyl-4-(2-methylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[6-cyclopropyl-4-(2-methylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoate is COC(=O)c1ccc(F)c(-c2nc3c(cc2C2CC2)c(N2CCNCC2C)nc(=O)n3-c2c(C)ccnc2C(C)C)c1.
What is the InChIKey of methyl 3-[6-cyclopropyl-4-(2-methylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoate?
The InChIKey is WQFYIEDQWSAWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN6O3/c1-17(2)26-28(18(3)10-11-35-26)39-30-24(29(37-32(39)41)38-13-12-34-16-19(38)4)15-22(20-6-7-20)27(36-30)23-14-21(31(40)42-5)8-9-25(23)33/h8-11,14-15,17,19-20,34H,6-7,12-13,16H2,1-5H3.
What are the key properties of methyl 3-[6-cyclopropyl-4-(2-methylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoate?
methyl 3-[6-cyclopropyl-4-(2-methylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoate has a molecular weight of 570.67 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-cyclopropyl-4-(2-methylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoate is sourced from PubChem (CID 175307134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).