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

C35H39ClN10O2 — CID 156554962

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-(3-methyl-1,2,4-triazol-1-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-(3-methyl-1,2,4-triazol-1-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 156554962) has the molecular formula C35H39ClN10O2 and a molecular weight of 667.22 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-(3-methyl-1,2,4-triazol-1-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-(3-methyl-1,2,4-triazol-1-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 156554962
• Molecular Formula: C35H39ClN10O2
• Molecular Weight: 667.22 g/mol
• Exact Mass: 666.29
• 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-(3-methyl-1,2,4-triazol-1-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: Cc1ncn(/C=C/C(=O)N2CCN(c3nc(OC[C@@H]4CCCN4C)nc4c3CCN(c3cccc5cccc(Cl)c35)C4)C[C@@H]2CC#N)n1
• InChI: InChI=1S/C35H39ClN10O2/c1-24-38-23-45(41-24)17-13-32(47)46-19-18-44(20-26(46)11-14-37)34-28-12-16-43(31-10-4-7-25-6-3-9-29(36)33(25)31)21-30(28)39-35(40-34)48-22-27-8-5-15-42(27)2/h3-4,6-7,9-10,13,17,23,26-27H,5,8,11-12,15-16,18-22H2,1-2H3/b17-13+/t26-,27-/m0/s1
• InChIKey: TZKYEBCLCPEPHR-MEBAATHSSA-N
• XLogP: 4.32
• TPSA: 119.54 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.22
LogP ≤ 5	4.32
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-(3-methyl-1,2,4-triazol-1-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-(3-methyl-1,2,4-triazol-1-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile (CID 156554962) 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-(3-methyl-1,2,4-triazol-1-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-(3-methyl-1,2,4-triazol-1-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-(3-methyl-1,2,4-triazol-1-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile is Cc1ncn(/C=C/C(=O)N2CCN(c3nc(OC[C@@H]4CCCN4C)nc4c3CCN(c3cccc5cccc(Cl)c35)C4)C[C@@H]2CC#N)n1.

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

The InChIKey is TZKYEBCLCPEPHR-MEBAATHSSA-N. The full InChI is InChI=1S/C35H39ClN10O2/c1-24-38-23-45(41-24)17-13-32(47)46-19-18-44(20-26(46)11-14-37)34-28-12-16-43(31-10-4-7-25-6-3-9-29(36)33(25)31)21-30(28)39-35(40-34)48-22-27-8-5-15-42(27)2/h3-4,6-7,9-10,13,17,23,26-27H,5,8,11-12,15-16,18-22H2,1-2H3/b17-13+/t26-,27-/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-(3-methyl-1,2,4-triazol-1-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-(3-methyl-1,2,4-triazol-1-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 667.22 g/mol, XLogP of 4.32, 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-(3-methyl-1,2,4-triazol-1-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 156554962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).