2-[(2S)-4-[7-(4,4-difluoro-2,3-dihydrochromen-5-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

C31H37F2N7O3 — CID 166818603

About 2-[(2S)-4-[7-(4,4-difluoro-2,3-dihydrochromen-5-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-(4,4-difluoro-2,3-dihydrochromen-5-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 166818603) has the molecular formula C31H37F2N7O3 and a molecular weight of 593.68 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(4,4-difluoro-2,3-dihydrochromen-5-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-(4,4-difluoro-2,3-dihydrochromen-5-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: 166818603
• Molecular Formula: C31H37F2N7O3
• Molecular Weight: 593.68 g/mol
• Exact Mass: 593.29
• IUPAC Name: 2-[(2S)-4-[7-(4,4-difluoro-2,3-dihydrochromen-5-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(c2cccc4c2C(F)(F)CCO4)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C31H37F2N7O3/c1-3-27(41)40-16-15-39(18-21(40)9-12-34)29-23-10-14-38(25-7-4-8-26-28(25)31(32,33)11-17-42-26)19-24(23)35-30(36-29)43-20-22-6-5-13-37(22)2/h3-4,7-8,21-22H,1,5-6,9-11,13-20H2,2H3/t21-,22-/m0/s1
• InChIKey: JVXWKATXEBWORA-VXKWHMMOSA-N
• XLogP: 3.50
• TPSA: 98.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.68
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-(4,4-difluoro-2,3-dihydrochromen-5-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-(4,4-difluoro-2,3-dihydrochromen-5-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 166818603) is 2-[(2S)-4-[7-(4,4-difluoro-2,3-dihydrochromen-5-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-(4,4-difluoro-2,3-dihydrochromen-5-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-(4,4-difluoro-2,3-dihydrochromen-5-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(c2cccc4c2C(F)(F)CCO4)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-(4,4-difluoro-2,3-dihydrochromen-5-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 JVXWKATXEBWORA-VXKWHMMOSA-N. The full InChI is InChI=1S/C31H37F2N7O3/c1-3-27(41)40-16-15-39(18-21(40)9-12-34)29-23-10-14-38(25-7-4-8-26-28(25)31(32,33)11-17-42-26)19-24(23)35-30(36-29)43-20-22-6-5-13-37(22)2/h3-4,7-8,21-22H,1,5-6,9-11,13-20H2,2H3/t21-,22-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(4,4-difluoro-2,3-dihydrochromen-5-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-(4,4-difluoro-2,3-dihydrochromen-5-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 593.68 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(4,4-difluoro-2,3-dihydrochromen-5-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 166818603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).