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-[(E)-3-(1,2,4-triazol-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile

C34H37ClN10O2 — CID 156555014

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-[(E)-3-(1,2,4-triazol-4-yl)prop-2-enoyl]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-[(E)-3-(1,2,4-triazol-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 156555014) has the molecular formula C34H37ClN10O2 and a molecular weight of 653.19 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-[(E)-3-(1,2,4-triazol-4-yl)prop-2-enoyl]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-[(E)-3-(1,2,4-triazol-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 156555014
• Molecular Formula: C34H37ClN10O2
• Molecular Weight: 653.19 g/mol
• Exact Mass: 652.28
• 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-[(E)-3-(1,2,4-triazol-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)/C=C/n4cnnc4)[C@@H](CC#N)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2
• InChI: InChI=1S/C34H37ClN10O2/c1-41-14-4-7-26(41)21-47-34-39-29-20-43(30-9-3-6-24-5-2-8-28(35)32(24)30)16-11-27(29)33(40-34)44-17-18-45(25(19-44)10-13-36)31(46)12-15-42-22-37-38-23-42/h2-3,5-6,8-9,12,15,22-23,25-26H,4,7,10-11,14,16-21H2,1H3/b15-12+/t25-,26-/m0/s1
• InChIKey: MFGZQJWETQKYMO-KHRYCDCWSA-N
• XLogP: 4.01
• TPSA: 119.54 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.19
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

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-[(E)-3-(1,2,4-triazol-4-yl)prop-2-enoyl]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-[(E)-3-(1,2,4-triazol-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile (CID 156555014) 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-[(E)-3-(1,2,4-triazol-4-yl)prop-2-enoyl]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-[(E)-3-(1,2,4-triazol-4-yl)prop-2-enoyl]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-[(E)-3-(1,2,4-triazol-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile is CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)/C=C/n4cnnc4)[C@@H](CC#N)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2.

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-[(E)-3-(1,2,4-triazol-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is MFGZQJWETQKYMO-KHRYCDCWSA-N. The full InChI is InChI=1S/C34H37ClN10O2/c1-41-14-4-7-26(41)21-47-34-39-29-20-43(30-9-3-6-24-5-2-8-28(35)32(24)30)16-11-27(29)33(40-34)44-17-18-45(25(19-44)10-13-36)31(46)12-15-42-22-37-38-23-42/h2-3,5-6,8-9,12,15,22-23,25-26H,4,7,10-11,14,16-21H2,1H3/b15-12+/t25-,26-/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-[(E)-3-(1,2,4-triazol-4-yl)prop-2-enoyl]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-[(E)-3-(1,2,4-triazol-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 653.19 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 11 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-[(E)-3-(1,2,4-triazol-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 156555014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).