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

C31H41N9O2 — CID 166819569

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

2-[(2S)-4-[7-(7-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 166819569) has the molecular formula C31H41N9O2 and a molecular weight of 571.73 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(7-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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-[7-(7-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 166819569
• Molecular Formula: C31H41N9O2
• Molecular Weight: 571.73 g/mol
• Exact Mass: 571.34
• IUPAC Name: 2-[(2S)-4-[7-(7-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cncc4c2CCN(C)C4)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C31H41N9O2/c1-4-29(41)40-15-14-39(19-23(40)7-10-32)30-26-9-13-38(28-17-33-16-22-18-36(2)12-8-25(22)28)20-27(26)34-31(35-30)42-21-24-6-5-11-37(24)3/h4,16-17,23-24H,1,5-9,11-15,18-21H2,2-3H3/t23-,24-/m0/s1
• InChIKey: QYMMYMAUXYMXRN-ZEQRLZLVSA-N
• XLogP: 2.01
• TPSA: 104.96 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.73
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-(7-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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-[7-(7-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 166819569) is 2-[(2S)-4-[7-(7-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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-[7-(7-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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-[7-(7-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cncc4c2CCN(C)C4)C3)C[C@@H]1CC#N.

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

The InChIKey is QYMMYMAUXYMXRN-ZEQRLZLVSA-N. The full InChI is InChI=1S/C31H41N9O2/c1-4-29(41)40-15-14-39(19-23(40)7-10-32)30-26-9-13-38(28-17-33-16-22-18-36(2)12-8-25(22)28)20-27(26)34-31(35-30)42-21-24-6-5-11-37(24)3/h4,16-17,23-24H,1,5-9,11-15,18-21H2,2-3H3/t23-,24-/m0/s1.

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

2-[(2S)-4-[7-(7-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 571.73 g/mol, XLogP of 2.01, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(7-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 166819569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).