2-[(2S)-4-[2-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C36H48N10O2 — CID 155678961

About 2-[(2S)-4-[2-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[2-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 155678961) has the molecular formula C36H48N10O2 and a molecular weight of 652.85 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[2-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 155678961
• Molecular Formula: C36H48N10O2
• Molecular Weight: 652.85 g/mol
• Exact Mass: 652.40
• IUPAC Name: 2-[(2S)-4-[2-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(N(C)C[C@@H]3CCCN3C)nc3c2CCN(c2c(C)ccc4c2cnn4C2CCCCO2)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C36H48N10O2/c1-5-32(47)45-19-18-44(23-27(45)13-15-37)35-28-14-17-43(24-30(28)39-36(40-35)42(4)22-26-9-8-16-41(26)3)34-25(2)11-12-31-29(34)21-38-46(31)33-10-6-7-20-48-33/h5,11-12,21,26-27,33H,1,6-10,13-14,16-20,22-24H2,2-4H3/t26-,27-,33?/m0/s1
• InChIKey: ITDDILDGMJYVJJ-MCYRVCNVSA-N
• XLogP: 4.04
• TPSA: 109.89 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.85
LogP ≤ 5	4.04
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-[2-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[2-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 155678961) is 2-[(2S)-4-[2-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[2-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[2-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(N(C)C[C@@H]3CCCN3C)nc3c2CCN(c2c(C)ccc4c2cnn4C2CCCCO2)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[2-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is ITDDILDGMJYVJJ-MCYRVCNVSA-N. The full InChI is InChI=1S/C36H48N10O2/c1-5-32(47)45-19-18-44(23-27(45)13-15-37)35-28-14-17-43(24-30(28)39-36(40-35)42(4)22-26-9-8-16-41(26)3)34-25(2)11-12-31-29(34)21-38-46(31)33-10-6-7-20-48-33/h5,11-12,21,26-27,33H,1,6-10,13-14,16-20,22-24H2,2-4H3/t26-,27-,33?/m0/s1.

What are the key properties of 2-[(2S)-4-[2-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[2-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 652.85 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[2-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 155678961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).