2-[(2S)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C32H38F4N8O — CID 155348585

About 2-[(2S)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 155348585) has the molecular formula C32H38F4N8O and a molecular weight of 626.70 g/mol. Its IUPAC name is 2-[(2S)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]-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-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 155348585
• Molecular Formula: C32H38F4N8O
• Molecular Weight: 626.70 g/mol
• Exact Mass: 626.31
• IUPAC Name: 2-[(2S)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(NCC3(CN4CCCC4)CC3)nc3c2CCN(c2cccc(F)c2C(F)(F)F)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C32H38F4N8O/c1-2-27(45)44-17-16-43(18-22(44)8-12-37)29-23-9-15-42(26-7-5-6-24(33)28(26)32(34,35)36)19-25(23)39-30(40-29)38-20-31(10-11-31)21-41-13-3-4-14-41/h2,5-7,22H,1,3-4,8-11,13-21H2,(H,38,39,40)/t22-/m0/s1
• InChIKey: QWGCXLPFRFQVRY-QFIPXVFZSA-N
• XLogP: 4.60
• TPSA: 91.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.70
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]-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-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 155348585) is 2-[(2S)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]-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-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]-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-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(NCC3(CN4CCCC4)CC3)nc3c2CCN(c2cccc(F)c2C(F)(F)F)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is QWGCXLPFRFQVRY-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H38F4N8O/c1-2-27(45)44-17-16-43(18-22(44)8-12-37)29-23-9-15-42(26-7-5-6-24(33)28(26)32(34,35)36)19-25(23)39-30(40-29)38-20-31(10-11-31)21-41-13-3-4-14-41/h2,5-7,22H,1,3-4,8-11,13-21H2,(H,38,39,40)/t22-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 626.70 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 155348585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).