2-[(2S)-4-[7-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

C31H43N7O — CID 157023493

About 2-[(2S)-4-[7-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 157023493) has the molecular formula C31H43N7O and a molecular weight of 529.73 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 157023493
• Molecular Formula: C31H43N7O
• Molecular Weight: 529.73 g/mol
• Exact Mass: 529.35
• IUPAC Name: 2-[(2S)-4-[7-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• SMILES: CN1CCC[C@H]1COc1nc2c(c(N3CCN[C@@H](CC#N)C3)n1)CCN(c1cccc3c1CCC(C)(C)C3)C2
• InChI: InChI=1S/C31H43N7O/c1-31(2)12-9-25-22(18-31)6-4-8-28(25)37-16-11-26-27(20-37)34-30(39-21-24-7-5-15-36(24)3)35-29(26)38-17-14-33-23(19-38)10-13-32/h4,6,8,23-24,33H,5,7,9-12,14-21H2,1-3H3/t23-,24-/m0/s1
• InChIKey: LQUIZNNSTOGPCH-ZEQRLZLVSA-N
• XLogP: 3.72
• TPSA: 80.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.73
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 157023493) is 2-[(2S)-4-[7-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is CN1CCC[C@H]1COc1nc2c(c(N3CCN[C@@H](CC#N)C3)n1)CCN(c1cccc3c1CCC(C)(C)C3)C2.

What is the InChIKey of 2-[(2S)-4-[7-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The InChIKey is LQUIZNNSTOGPCH-ZEQRLZLVSA-N. The full InChI is InChI=1S/C31H43N7O/c1-31(2)12-9-25-22(18-31)6-4-8-28(25)37-16-11-26-27(20-37)34-30(39-21-24-7-5-15-36(24)3)35-29(26)38-17-14-33-23(19-38)10-13-32/h4,6,8,23-24,33H,5,7,9-12,14-21H2,1-3H3/t23-,24-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 529.73 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 157023493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).