4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(4-methylsulfonylphenyl)methyl]benzamide

C33H31FN6O4S — CID 22225359

IUPAC4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(4-methylsulfonylphenyl)methyl]benzamide
SMILESCc1nc(N2CCN(c3ccc(F)cc3)CC2)nc2c1ccc(=O)n2-c1ccc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C33H31FN6O4S/c1-22-29-15-16-30(41)40(31(29)37-33(36-22)39-19-17-38(18-20-39)26-11-7-25(34)8-12-26)27-9-5-24(6-10-27)32(42)35-21-23-3-13-28(14-4-23)45(2,43)44/h3-16H,17-21H2,1-2H3,(H,35,42)
InChIKeyTZJCALNEHQMDNN-UHFFFAOYSA-N
MW626.71 g/mol
LogP3.89
Rot. Bonds7

About 4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(4-methylsulfonylphenyl)methyl]benzamide

4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(4-methylsulfonylphenyl)methyl]benzamide (PubChem CID 22225359) has the molecular formula C33H31FN6O4S and a molecular weight of 626.71 g/mol. Its IUPAC name is 4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(4-methylsulfonylphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(4-methylsulfonylphenyl)methyl]benzamide
PubChem CID22225359
Molecular FormulaC33H31FN6O4S
Molecular Weight626.71 g/mol
Exact Mass626.21
IUPAC Name4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(4-methylsulfonylphenyl)methyl]benzamide
SMILESCc1nc(N2CCN(c3ccc(F)cc3)CC2)nc2c1ccc(=O)n2-c1ccc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C33H31FN6O4S/c1-22-29-15-16-30(41)40(31(29)37-33(36-22)39-19-17-38(18-20-39)26-11-7-25(34)8-12-26)27-9-5-24(6-10-27)32(42)35-21-23-3-13-28(14-4-23)45(2,43)44/h3-16H,17-21H2,1-2H3,(H,35,42)
InChIKeyTZJCALNEHQMDNN-UHFFFAOYSA-N
XLogP3.89
TPSA117.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.71
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-[4-methyl-7-oxo-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]pyrido[2,3-d]pyrimidin-8-yl]-N-[(4-methylsulfonylphenyl)methyl]benzamide
CID 22225137
4-[[[4-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid
CID 22225386
4-[4-methyl-8-[4-[(4-methylsulfonylphenyl)methylcarbamoyl]phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]oxybenzoic acid
CID 22225128
4-[4-methyl-7-oxo-2-(4-phenylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-8-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 10459691
4-[2-(4-benzylpiperazin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225342
4-[[[4-[2-(4-acetyl-4-phenylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid
CID 22225152
N-cyclopropyl-4-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzamide
CID 22225281
4-[4-methyl-7-oxo-2-(4-phenylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-8-yl]benzamide
CID 22225180
4-[[[4-[4-methyl-7-oxo-2-[4-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid
CID 22225088
4-[2-(2-aminoethylamino)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-benzylbenzamide
CID 22225212
N-benzyl-2-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-5-carboxamide
CID 109255242
N-[(4-ethylphenyl)methyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide
CID 53102370

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(4-methylsulfonylphenyl)methyl]benzamide?
The IUPAC name of 4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(4-methylsulfonylphenyl)methyl]benzamide (CID 22225359) is 4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(4-methylsulfonylphenyl)methyl]benzamide.
What is the SMILES notation for 4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(4-methylsulfonylphenyl)methyl]benzamide?
The canonical SMILES for 4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(4-methylsulfonylphenyl)methyl]benzamide is Cc1nc(N2CCN(c3ccc(F)cc3)CC2)nc2c1ccc(=O)n2-c1ccc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(4-methylsulfonylphenyl)methyl]benzamide?
The InChIKey is TZJCALNEHQMDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN6O4S/c1-22-29-15-16-30(41)40(31(29)37-33(36-22)39-19-17-38(18-20-39)26-11-7-25(34)8-12-26)27-9-5-24(6-10-27)32(42)35-21-23-3-13-28(14-4-23)45(2,43)44/h3-16H,17-21H2,1-2H3,(H,35,42).
What are the key properties of 4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(4-methylsulfonylphenyl)methyl]benzamide?
4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(4-methylsulfonylphenyl)methyl]benzamide has a molecular weight of 626.71 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(4-methylsulfonylphenyl)methyl]benzamide is sourced from PubChem (CID 22225359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).