1-[6-(3-chloro-4-ethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-2-carboxamide

C27H27ClN6O2 — CID 68840151

IUPAC1-[6-(3-chloro-4-ethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-2-carboxamide
SMILESCCOc1ccc(-c2ccc3ncnc(N4CCNCC4C(=O)Nc4cccc(C)c4)c3n2)cc1Cl
InChIInChI=1S/C27H27ClN6O2/c1-3-36-24-10-7-18(14-20(24)28)21-8-9-22-25(33-21)26(31-16-30-22)34-12-11-29-15-23(34)27(35)32-19-6-4-5-17(2)13-19/h4-10,13-14,16,23,29H,3,11-12,15H2,1-2H3,(H,32,35)
InChIKeyNZPFSLBOSIJGFW-UHFFFAOYSA-N
MW503.01 g/mol
LogP4.47
Rot. Bonds6

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

1-[6-(3-chloro-4-ethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-2-carboxamide (PubChem CID 68840151) has the molecular formula C27H27ClN6O2 and a molecular weight of 503.01 g/mol. Its IUPAC name is 1-[6-(3-chloro-4-ethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name1-[6-(3-chloro-4-ethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-2-carboxamide
PubChem CID68840151
Molecular FormulaC27H27ClN6O2
Molecular Weight503.01 g/mol
Exact Mass502.19
IUPAC Name1-[6-(3-chloro-4-ethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-2-carboxamide
SMILESCCOc1ccc(-c2ccc3ncnc(N4CCNCC4C(=O)Nc4cccc(C)c4)c3n2)cc1Cl
InChIInChI=1S/C27H27ClN6O2/c1-3-36-24-10-7-18(14-20(24)28)21-8-9-22-25(33-21)26(31-16-30-22)34-12-11-29-15-23(34)27(35)32-19-6-4-5-17(2)13-19/h4-10,13-14,16,23,29H,3,11-12,15H2,1-2H3,(H,32,35)
InChIKeyNZPFSLBOSIJGFW-UHFFFAOYSA-N
XLogP4.47
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.01
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-chloro-4-ethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-2-carboxamide?
The IUPAC name of 1-[6-(3-chloro-4-ethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-2-carboxamide (CID 68840151) is 1-[6-(3-chloro-4-ethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-2-carboxamide.
What is the SMILES notation for 1-[6-(3-chloro-4-ethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-2-carboxamide?
The canonical SMILES for 1-[6-(3-chloro-4-ethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-2-carboxamide is CCOc1ccc(-c2ccc3ncnc(N4CCNCC4C(=O)Nc4cccc(C)c4)c3n2)cc1Cl.
What is the InChIKey of 1-[6-(3-chloro-4-ethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-2-carboxamide?
The InChIKey is NZPFSLBOSIJGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O2/c1-3-36-24-10-7-18(14-20(24)28)21-8-9-22-25(33-21)26(31-16-30-22)34-12-11-29-15-23(34)27(35)32-19-6-4-5-17(2)13-19/h4-10,13-14,16,23,29H,3,11-12,15H2,1-2H3,(H,32,35).
What are the key properties of 1-[6-(3-chloro-4-ethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-2-carboxamide?
1-[6-(3-chloro-4-ethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-2-carboxamide has a molecular weight of 503.01 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-chloro-4-ethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-2-carboxamide is sourced from PubChem (CID 68840151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).