2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-2-yl]acetonitrile

C32H41FN8O2 — CID 166818937

About 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-2-yl]acetonitrile

2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 166818937) has the molecular formula C32H41FN8O2 and a molecular weight of 588.73 g/mol. Its IUPAC name is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 166818937
• Molecular Formula: C32H41FN8O2
• Molecular Weight: 588.73 g/mol
• Exact Mass: 588.33
• IUPAC Name: 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cncc4c2CCCC4)CC3)C[C@@H]1CC#N
• InChI: InChI=1S/C32H41FN8O2/c1-22(33)31(42)41-17-16-40(20-24(41)9-12-34)30-27-10-14-39(29-19-35-18-23-6-3-4-8-26(23)29)15-11-28(27)36-32(37-30)43-21-25-7-5-13-38(25)2/h18-19,24-25H,1,3-11,13-17,20-21H2,2H3/t24-,25-/m0/s1
• InChIKey: YMYFQHOFVVPPBU-DQEYMECFSA-N
• XLogP: 3.24
• TPSA: 101.72 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.73
LogP ≤ 5	3.24
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)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-2-yl]acetonitrile (CID 166818937) is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cncc4c2CCCC4)CC3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-2-yl]acetonitrile?

The InChIKey is YMYFQHOFVVPPBU-DQEYMECFSA-N. The full InChI is InChI=1S/C32H41FN8O2/c1-22(33)31(42)41-17-16-40(20-24(41)9-12-34)30-27-10-14-39(29-19-35-18-23-6-3-4-8-26(23)29)15-11-28(27)36-32(37-30)43-21-25-7-5-13-38(25)2/h18-19,24-25H,1,3-11,13-17,20-21H2,2H3/t24-,25-/m0/s1.

What are the key properties of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-2-yl]acetonitrile?

2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 588.73 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 166818937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).