2-[(2S)-4-[7-(2,3-dichlorophenyl)-2-[[(1S,3S)-3-(dimethylamino)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile

C31H38Cl2FN7O2 — CID 155793955

About 2-[(2S)-4-[7-(2,3-dichlorophenyl)-2-[[(1S,3S)-3-(dimethylamino)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(2,3-dichlorophenyl)-2-[[(1S,3S)-3-(dimethylamino)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 155793955) has the molecular formula C31H38Cl2FN7O2 and a molecular weight of 630.60 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(2,3-dichlorophenyl)-2-[[(1S,3S)-3-(dimethylamino)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(2,3-dichlorophenyl)-2-[[(1S,3S)-3-(dimethylamino)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 155793955
• Molecular Formula: C31H38Cl2FN7O2
• Molecular Weight: 630.60 g/mol
• Exact Mass: 629.24
• IUPAC Name: 2-[(2S)-4-[7-(2,3-dichlorophenyl)-2-[[(1S,3S)-3-(dimethylamino)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: CN(C)[C@H]1CC[C@H](COc2nc3c(c(N4CCN(C(=O)/C=C/CF)[C@@H](CC#N)C4)n2)CCN(c2cccc(Cl)c2Cl)C3)C1
• InChI: InChI=1S/C31H38Cl2FN7O2/c1-38(2)22-9-8-21(17-22)20-43-31-36-26-19-39(27-6-3-5-25(32)29(27)33)14-11-24(26)30(37-31)40-15-16-41(23(18-40)10-13-35)28(42)7-4-12-34/h3-7,21-23H,8-12,14-20H2,1-2H3/b7-4+/t21-,22-,23-/m0/s1
• InChIKey: WDZYYSSXKPDADT-OKLUWZQDSA-N
• XLogP: 4.91
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.60
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
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-(2,3-dichlorophenyl)-2-[[(1S,3S)-3-(dimethylamino)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(2,3-dichlorophenyl)-2-[[(1S,3S)-3-(dimethylamino)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile (CID 155793955) is 2-[(2S)-4-[7-(2,3-dichlorophenyl)-2-[[(1S,3S)-3-(dimethylamino)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(2,3-dichlorophenyl)-2-[[(1S,3S)-3-(dimethylamino)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(2,3-dichlorophenyl)-2-[[(1S,3S)-3-(dimethylamino)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile is CN(C)[C@H]1CC[C@H](COc2nc3c(c(N4CCN(C(=O)/C=C/CF)[C@@H](CC#N)C4)n2)CCN(c2cccc(Cl)c2Cl)C3)C1.

What is the InChIKey of 2-[(2S)-4-[7-(2,3-dichlorophenyl)-2-[[(1S,3S)-3-(dimethylamino)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is WDZYYSSXKPDADT-OKLUWZQDSA-N. The full InChI is InChI=1S/C31H38Cl2FN7O2/c1-38(2)22-9-8-21(17-22)20-43-31-36-26-19-39(27-6-3-5-25(32)29(27)33)14-11-24(26)30(37-31)40-15-16-41(23(18-40)10-13-35)28(42)7-4-12-34/h3-7,21-23H,8-12,14-20H2,1-2H3/b7-4+/t21-,22-,23-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(2,3-dichlorophenyl)-2-[[(1S,3S)-3-(dimethylamino)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(2,3-dichlorophenyl)-2-[[(1S,3S)-3-(dimethylamino)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 630.60 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(2,3-dichlorophenyl)-2-[[(1S,3S)-3-(dimethylamino)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 155793955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).