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

C37H45ClN8O3 — CID 156554826

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

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[2-methyl-3-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-2-yl]acetonitrile (PubChem CID 156554826) has the molecular formula C37H45ClN8O3 and a molecular weight of 685.27 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[2-methyl-3-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[2-methyl-3-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 156554826
• Molecular Formula: C37H45ClN8O3
• Molecular Weight: 685.27 g/mol
• Exact Mass: 684.33
• IUPAC Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[2-methyl-3-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-2-yl]acetonitrile
• SMILES: CC(CN1CCCC1=O)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C37H45ClN8O3/c1-25(21-44-17-6-12-33(44)47)36(48)46-20-19-45(22-27(46)13-15-39)35-29-14-18-43(32-11-4-8-26-7-3-10-30(38)34(26)32)23-31(29)40-37(41-35)49-24-28-9-5-16-42(28)2/h3-4,7-8,10-11,25,27-28H,5-6,9,12-14,16-24H2,1-2H3/t25?,27-,28-/m0/s1
• InChIKey: NZTJAMGGEVSXNY-UXXOXOCRSA-N
• XLogP: 4.51
• TPSA: 109.14 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.27
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[2-methyl-3-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-2-yl]acetonitrile (CID 156554826) is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[2-methyl-3-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[2-methyl-3-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-2-yl]acetonitrile is CC(CN1CCCC1=O)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N.

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

The InChIKey is NZTJAMGGEVSXNY-UXXOXOCRSA-N. The full InChI is InChI=1S/C37H45ClN8O3/c1-25(21-44-17-6-12-33(44)47)36(48)46-20-19-45(22-27(46)13-15-39)35-29-14-18-43(32-11-4-8-26-7-3-10-30(38)34(26)32)23-31(29)40-37(41-35)49-24-28-9-5-16-42(28)2/h3-4,7-8,10-11,25,27-28H,5-6,9,12-14,16-24H2,1-2H3/t25?,27-,28-/m0/s1.

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

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[2-methyl-3-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-2-yl]acetonitrile has a molecular weight of 685.27 g/mol, XLogP of 4.51, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[2-methyl-3-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 156554826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).