1-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]-N-[2-(diethylamino)ethyl]piperidine-4-carboxamide

C26H34ClN7O — CID 58450164

IUPAC1-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]-N-[2-(diethylamino)ethyl]piperidine-4-carboxamide
SMILESCCN(CC)CCNC(=O)C1CCN(c2nccc3nc(NCc4ccccc4Cl)ncc23)CC1
InChIInChI=1S/C26H34ClN7O/c1-3-33(4-2)16-13-29-25(35)19-10-14-34(15-11-19)24-21-18-31-26(32-23(21)9-12-28-24)30-17-20-7-5-6-8-22(20)27/h5-9,12,18-19H,3-4,10-11,13-17H2,1-2H3,(H,29,35)(H,30,31,32)
InChIKeyDOXMGWPZOKFMLU-UHFFFAOYSA-N
MW496.06 g/mol
LogP3.96
Rot. Bonds10

About 1-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]-N-[2-(diethylamino)ethyl]piperidine-4-carboxamide

1-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]-N-[2-(diethylamino)ethyl]piperidine-4-carboxamide (PubChem CID 58450164) has the molecular formula C26H34ClN7O and a molecular weight of 496.06 g/mol. Its IUPAC name is 1-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]-N-[2-(diethylamino)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]-N-[2-(diethylamino)ethyl]piperidine-4-carboxamide
PubChem CID58450164
Molecular FormulaC26H34ClN7O
Molecular Weight496.06 g/mol
Exact Mass495.25
IUPAC Name1-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]-N-[2-(diethylamino)ethyl]piperidine-4-carboxamide
SMILESCCN(CC)CCNC(=O)C1CCN(c2nccc3nc(NCc4ccccc4Cl)ncc23)CC1
InChIInChI=1S/C26H34ClN7O/c1-3-33(4-2)16-13-29-25(35)19-10-14-34(15-11-19)24-21-18-31-26(32-23(21)9-12-28-24)30-17-20-7-5-6-8-22(20)27/h5-9,12,18-19H,3-4,10-11,13-17H2,1-2H3,(H,29,35)(H,30,31,32)
InChIKeyDOXMGWPZOKFMLU-UHFFFAOYSA-N
XLogP3.96
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.06
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]-N-[2-(diethylamino)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]-N-[2-(diethylamino)ethyl]piperidine-4-carboxamide (CID 58450164) is 1-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]-N-[2-(diethylamino)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]-N-[2-(diethylamino)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]-N-[2-(diethylamino)ethyl]piperidine-4-carboxamide is CCN(CC)CCNC(=O)C1CCN(c2nccc3nc(NCc4ccccc4Cl)ncc23)CC1.
What is the InChIKey of 1-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]-N-[2-(diethylamino)ethyl]piperidine-4-carboxamide?
The InChIKey is DOXMGWPZOKFMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN7O/c1-3-33(4-2)16-13-29-25(35)19-10-14-34(15-11-19)24-21-18-31-26(32-23(21)9-12-28-24)30-17-20-7-5-6-8-22(20)27/h5-9,12,18-19H,3-4,10-11,13-17H2,1-2H3,(H,29,35)(H,30,31,32).
What are the key properties of 1-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]-N-[2-(diethylamino)ethyl]piperidine-4-carboxamide?
1-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]-N-[2-(diethylamino)ethyl]piperidine-4-carboxamide has a molecular weight of 496.06 g/mol, XLogP of 3.96, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]-N-[2-(diethylamino)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 58450164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).