4-[6-(4-fluorophenyl)-2-(pyrazol-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide

C29H27FN8O — CID 68843639

IUPAC4-[6-(4-fluorophenyl)-2-(pyrazol-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCN(c3nc(Cn4cccn4)nc4ccc(-c5ccc(F)cc5)nc34)CC2)c1
InChIInChI=1S/C29H27FN8O/c1-20-4-2-5-23(18-20)32-29(39)37-16-14-36(15-17-37)28-27-25(33-26(35-28)19-38-13-3-12-31-38)11-10-24(34-27)21-6-8-22(30)9-7-21/h2-13,18H,14-17,19H2,1H3,(H,32,39)
InChIKeyIXDKOFOKTJDPKW-UHFFFAOYSA-N
MW522.59 g/mol
LogP4.74
Rot. Bonds5

About 4-[6-(4-fluorophenyl)-2-(pyrazol-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide

4-[6-(4-fluorophenyl)-2-(pyrazol-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide (PubChem CID 68843639) has the molecular formula C29H27FN8O and a molecular weight of 522.59 g/mol. Its IUPAC name is 4-[6-(4-fluorophenyl)-2-(pyrazol-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-(4-fluorophenyl)-2-(pyrazol-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide
PubChem CID68843639
Molecular FormulaC29H27FN8O
Molecular Weight522.59 g/mol
Exact Mass522.23
IUPAC Name4-[6-(4-fluorophenyl)-2-(pyrazol-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCN(c3nc(Cn4cccn4)nc4ccc(-c5ccc(F)cc5)nc34)CC2)c1
InChIInChI=1S/C29H27FN8O/c1-20-4-2-5-23(18-20)32-29(39)37-16-14-36(15-17-37)28-27-25(33-26(35-28)19-38-13-3-12-31-38)11-10-24(34-27)21-6-8-22(30)9-7-21/h2-13,18H,14-17,19H2,1H3,(H,32,39)
InChIKeyIXDKOFOKTJDPKW-UHFFFAOYSA-N
XLogP4.74
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.59
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-fluorophenyl)-2-(pyrazol-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[6-(4-fluorophenyl)-2-(pyrazol-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide (CID 68843639) is 4-[6-(4-fluorophenyl)-2-(pyrazol-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-(4-fluorophenyl)-2-(pyrazol-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[6-(4-fluorophenyl)-2-(pyrazol-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide is Cc1cccc(NC(=O)N2CCN(c3nc(Cn4cccn4)nc4ccc(-c5ccc(F)cc5)nc34)CC2)c1.
What is the InChIKey of 4-[6-(4-fluorophenyl)-2-(pyrazol-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide?
The InChIKey is IXDKOFOKTJDPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN8O/c1-20-4-2-5-23(18-20)32-29(39)37-16-14-36(15-17-37)28-27-25(33-26(35-28)19-38-13-3-12-31-38)11-10-24(34-27)21-6-8-22(30)9-7-21/h2-13,18H,14-17,19H2,1H3,(H,32,39).
What are the key properties of 4-[6-(4-fluorophenyl)-2-(pyrazol-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide?
4-[6-(4-fluorophenyl)-2-(pyrazol-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide has a molecular weight of 522.59 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-fluorophenyl)-2-(pyrazol-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 68843639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).