1-[2-acetamido-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(4-chlorophenyl)methyl]piperazine-2-carboxamide

C27H25ClFN7O2 — CID 68915087

IUPAC1-[2-acetamido-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(4-chlorophenyl)methyl]piperazine-2-carboxamide
SMILESCC(=O)Nc1nc(N2CCNCC2C(=O)NCc2ccc(Cl)cc2)c2nc(-c3ccc(F)cc3)ccc2n1
InChIInChI=1S/C27H25ClFN7O2/c1-16(37)32-27-34-22-11-10-21(18-4-8-20(29)9-5-18)33-24(22)25(35-27)36-13-12-30-15-23(36)26(38)31-14-17-2-6-19(28)7-3-17/h2-11,23,30H,12-15H2,1H3,(H,31,38)(H,32,34,35,37)
InChIKeyBMCIJWOVAFMPLK-UHFFFAOYSA-N
MW534.00 g/mol
LogP3.54
Rot. Bonds6

About 1-[2-acetamido-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(4-chlorophenyl)methyl]piperazine-2-carboxamide

1-[2-acetamido-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(4-chlorophenyl)methyl]piperazine-2-carboxamide (PubChem CID 68915087) has the molecular formula C27H25ClFN7O2 and a molecular weight of 534.00 g/mol. Its IUPAC name is 1-[2-acetamido-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(4-chlorophenyl)methyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name1-[2-acetamido-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(4-chlorophenyl)methyl]piperazine-2-carboxamide
PubChem CID68915087
Molecular FormulaC27H25ClFN7O2
Molecular Weight534.00 g/mol
Exact Mass533.17
IUPAC Name1-[2-acetamido-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(4-chlorophenyl)methyl]piperazine-2-carboxamide
SMILESCC(=O)Nc1nc(N2CCNCC2C(=O)NCc2ccc(Cl)cc2)c2nc(-c3ccc(F)cc3)ccc2n1
InChIInChI=1S/C27H25ClFN7O2/c1-16(37)32-27-34-22-11-10-21(18-4-8-20(29)9-5-18)33-24(22)25(35-27)36-13-12-30-15-23(36)26(38)31-14-17-2-6-19(28)7-3-17/h2-11,23,30H,12-15H2,1H3,(H,31,38)(H,32,34,35,37)
InChIKeyBMCIJWOVAFMPLK-UHFFFAOYSA-N
XLogP3.54
TPSA112.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.00
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-acetamido-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(4-chlorophenyl)methyl]piperazine-2-carboxamide?
The IUPAC name of 1-[2-acetamido-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(4-chlorophenyl)methyl]piperazine-2-carboxamide (CID 68915087) is 1-[2-acetamido-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(4-chlorophenyl)methyl]piperazine-2-carboxamide.
What is the SMILES notation for 1-[2-acetamido-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(4-chlorophenyl)methyl]piperazine-2-carboxamide?
The canonical SMILES for 1-[2-acetamido-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(4-chlorophenyl)methyl]piperazine-2-carboxamide is CC(=O)Nc1nc(N2CCNCC2C(=O)NCc2ccc(Cl)cc2)c2nc(-c3ccc(F)cc3)ccc2n1.
What is the InChIKey of 1-[2-acetamido-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(4-chlorophenyl)methyl]piperazine-2-carboxamide?
The InChIKey is BMCIJWOVAFMPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN7O2/c1-16(37)32-27-34-22-11-10-21(18-4-8-20(29)9-5-18)33-24(22)25(35-27)36-13-12-30-15-23(36)26(38)31-14-17-2-6-19(28)7-3-17/h2-11,23,30H,12-15H2,1H3,(H,31,38)(H,32,34,35,37).
What are the key properties of 1-[2-acetamido-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(4-chlorophenyl)methyl]piperazine-2-carboxamide?
1-[2-acetamido-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(4-chlorophenyl)methyl]piperazine-2-carboxamide has a molecular weight of 534.00 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-acetamido-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(4-chlorophenyl)methyl]piperazine-2-carboxamide is sourced from PubChem (CID 68915087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).