2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;hydrochloride

C29H31Cl2N7O — CID 174236662

About 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;hydrochloride

2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;hydrochloride (PubChem CID 174236662) has the molecular formula C29H31Cl2N7O and a molecular weight of 564.52 g/mol. Its IUPAC name is 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;hydrochloride.

Molecular Properties

• Compound Name: 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;hydrochloride
• PubChem CID: 174236662
• Molecular Formula: C29H31Cl2N7O
• Molecular Weight: 564.52 g/mol
• Exact Mass: 563.20
• IUPAC Name: 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;hydrochloride
• SMILES: CN1CCCC1COc1nc(N2CCNC(CC#N)C2)c2ncc(-c3cccc4cccc(Cl)c34)cc2n1.Cl
• InChI: InChI=1S/C29H30ClN7O.ClH/c1-36-13-4-7-22(36)18-38-29-34-25-15-20(23-8-2-5-19-6-3-9-24(30)26(19)23)16-33-27(25)28(35-29)37-14-12-32-21(17-37)10-11-31;/h2-3,5-6,8-9,15-16,21-22,32H,4,7,10,12-14,17-18H2,1H3;1H
• InChIKey: XEQBPIVMRHJPOH-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 90.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.52
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;hydrochloride?

The IUPAC name of 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;hydrochloride (CID 174236662) is 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;hydrochloride.

What is the SMILES notation for 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;hydrochloride?

The canonical SMILES for 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;hydrochloride is CN1CCCC1COc1nc(N2CCNC(CC#N)C2)c2ncc(-c3cccc4cccc(Cl)c34)cc2n1.Cl.

What is the InChIKey of 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;hydrochloride?

The InChIKey is XEQBPIVMRHJPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN7O.ClH/c1-36-13-4-7-22(36)18-38-29-34-25-15-20(23-8-2-5-19-6-3-9-24(30)26(19)23)16-33-27(25)28(35-29)37-14-12-32-21(17-37)10-11-31;/h2-3,5-6,8-9,15-16,21-22,32H,4,7,10,12-14,17-18H2,1H3;1H.

What are the key properties of 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;hydrochloride?

2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;hydrochloride has a molecular weight of 564.52 g/mol, XLogP of 5.09, 6 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-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;hydrochloride is sourced from PubChem (CID 174236662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).