2-[4-[7-(8-chloronaphthalen-1-yl)-2-(pyrrolidin-2-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(3-methyl-2-methylidenebutanoyl)piperazin-2-yl]acetonitrile

C34H40ClN7O2 — CID 176613352

About 2-[4-[7-(8-chloronaphthalen-1-yl)-2-(pyrrolidin-2-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(3-methyl-2-methylidenebutanoyl)piperazin-2-yl]acetonitrile

2-[4-[7-(8-chloronaphthalen-1-yl)-2-(pyrrolidin-2-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(3-methyl-2-methylidenebutanoyl)piperazin-2-yl]acetonitrile (PubChem CID 176613352) has the molecular formula C34H40ClN7O2 and a molecular weight of 614.19 g/mol. Its IUPAC name is 2-[4-[7-(8-chloronaphthalen-1-yl)-2-(pyrrolidin-2-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(3-methyl-2-methylidenebutanoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[7-(8-chloronaphthalen-1-yl)-2-(pyrrolidin-2-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(3-methyl-2-methylidenebutanoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 176613352
• Molecular Formula: C34H40ClN7O2
• Molecular Weight: 614.19 g/mol
• Exact Mass: 613.29
• IUPAC Name: 2-[4-[7-(8-chloronaphthalen-1-yl)-2-(pyrrolidin-2-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(3-methyl-2-methylidenebutanoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(C(=O)N1CCN(c2nc(OCC3CCCN3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1CC#N)C(C)C
• InChI: InChI=1S/C34H40ClN7O2/c1-22(2)23(3)33(43)42-18-17-41(19-26(42)12-14-36)32-27-13-16-40(30-11-5-8-24-7-4-10-28(35)31(24)30)20-29(27)38-34(39-32)44-21-25-9-6-15-37-25/h4-5,7-8,10-11,22,25-26,37H,3,6,9,12-13,15-21H2,1-2H3
• InChIKey: CJGXXSADTGDAMY-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 97.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.19
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(8-chloronaphthalen-1-yl)-2-(pyrrolidin-2-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(3-methyl-2-methylidenebutanoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[7-(8-chloronaphthalen-1-yl)-2-(pyrrolidin-2-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(3-methyl-2-methylidenebutanoyl)piperazin-2-yl]acetonitrile (CID 176613352) is 2-[4-[7-(8-chloronaphthalen-1-yl)-2-(pyrrolidin-2-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(3-methyl-2-methylidenebutanoyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-[7-(8-chloronaphthalen-1-yl)-2-(pyrrolidin-2-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(3-methyl-2-methylidenebutanoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[7-(8-chloronaphthalen-1-yl)-2-(pyrrolidin-2-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(3-methyl-2-methylidenebutanoyl)piperazin-2-yl]acetonitrile is C=C(C(=O)N1CCN(c2nc(OCC3CCCN3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1CC#N)C(C)C.

What is the InChIKey of 2-[4-[7-(8-chloronaphthalen-1-yl)-2-(pyrrolidin-2-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(3-methyl-2-methylidenebutanoyl)piperazin-2-yl]acetonitrile?

The InChIKey is CJGXXSADTGDAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClN7O2/c1-22(2)23(3)33(43)42-18-17-41(19-26(42)12-14-36)32-27-13-16-40(30-11-5-8-24-7-4-10-28(35)31(24)30)20-29(27)38-34(39-32)44-21-25-9-6-15-37-25/h4-5,7-8,10-11,22,25-26,37H,3,6,9,12-13,15-21H2,1-2H3.

What are the key properties of 2-[4-[7-(8-chloronaphthalen-1-yl)-2-(pyrrolidin-2-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(3-methyl-2-methylidenebutanoyl)piperazin-2-yl]acetonitrile?

2-[4-[7-(8-chloronaphthalen-1-yl)-2-(pyrrolidin-2-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(3-methyl-2-methylidenebutanoyl)piperazin-2-yl]acetonitrile has a molecular weight of 614.19 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-(8-chloronaphthalen-1-yl)-2-(pyrrolidin-2-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(3-methyl-2-methylidenebutanoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 176613352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).