8-[2-(1-benzylpiperidin-4-yl)ethyl]-N-[3-(3-chlorophenoxy)phenyl]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-5-amine

C34H38ClN5O — CID 139973709

About 8-[2-(1-benzylpiperidin-4-yl)ethyl]-N-[3-(3-chlorophenoxy)phenyl]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-5-amine

8-[2-(1-benzylpiperidin-4-yl)ethyl]-N-[3-(3-chlorophenoxy)phenyl]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-5-amine (PubChem CID 139973709) has the molecular formula C34H38ClN5O and a molecular weight of 568.17 g/mol. Its IUPAC name is 8-[2-(1-benzylpiperidin-4-yl)ethyl]-N-[3-(3-chlorophenoxy)phenyl]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-5-amine.

Molecular Properties

• Compound Name: 8-[2-(1-benzylpiperidin-4-yl)ethyl]-N-[3-(3-chlorophenoxy)phenyl]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-5-amine
• PubChem CID: 139973709
• Molecular Formula: C34H38ClN5O
• Molecular Weight: 568.17 g/mol
• Exact Mass: 567.28
• IUPAC Name: 8-[2-(1-benzylpiperidin-4-yl)ethyl]-N-[3-(3-chlorophenoxy)phenyl]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-5-amine
• SMILES: Cc1ncc2c(n1)N(CCC1CCN(Cc3ccccc3)CC1)CCC2Nc1cccc(Oc2cccc(Cl)c2)c1
• InChI: InChI=1S/C34H38ClN5O/c1-25-36-23-32-33(38-29-10-6-12-31(22-29)41-30-11-5-9-28(35)21-30)16-20-40(34(32)37-25)19-15-26-13-17-39(18-14-26)24-27-7-3-2-4-8-27/h2-12,21-23,26,33,38H,13-20,24H2,1H3
• InChIKey: MVASSWDTRGWFIR-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 53.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.17
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[2-(1-benzylpiperidin-4-yl)ethyl]-N-[3-(3-chlorophenoxy)phenyl]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-5-amine?

The IUPAC name of 8-[2-(1-benzylpiperidin-4-yl)ethyl]-N-[3-(3-chlorophenoxy)phenyl]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-5-amine (CID 139973709) is 8-[2-(1-benzylpiperidin-4-yl)ethyl]-N-[3-(3-chlorophenoxy)phenyl]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-5-amine.

What is the SMILES notation for 8-[2-(1-benzylpiperidin-4-yl)ethyl]-N-[3-(3-chlorophenoxy)phenyl]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-5-amine?

The canonical SMILES for 8-[2-(1-benzylpiperidin-4-yl)ethyl]-N-[3-(3-chlorophenoxy)phenyl]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-5-amine is Cc1ncc2c(n1)N(CCC1CCN(Cc3ccccc3)CC1)CCC2Nc1cccc(Oc2cccc(Cl)c2)c1.

What is the InChIKey of 8-[2-(1-benzylpiperidin-4-yl)ethyl]-N-[3-(3-chlorophenoxy)phenyl]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-5-amine?

The InChIKey is MVASSWDTRGWFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClN5O/c1-25-36-23-32-33(38-29-10-6-12-31(22-29)41-30-11-5-9-28(35)21-30)16-20-40(34(32)37-25)19-15-26-13-17-39(18-14-26)24-27-7-3-2-4-8-27/h2-12,21-23,26,33,38H,13-20,24H2,1H3.

What are the key properties of 8-[2-(1-benzylpiperidin-4-yl)ethyl]-N-[3-(3-chlorophenoxy)phenyl]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-5-amine?

8-[2-(1-benzylpiperidin-4-yl)ethyl]-N-[3-(3-chlorophenoxy)phenyl]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-5-amine has a molecular weight of 568.17 g/mol, XLogP of 7.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-(1-benzylpiperidin-4-yl)ethyl]-N-[3-(3-chlorophenoxy)phenyl]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-5-amine is sourced from PubChem (CID 139973709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).