2-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

C33H45FN8O2 — CID 142595061

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

2-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 142595061) has the molecular formula C33H45FN8O2 and a molecular weight of 604.78 g/mol. Its IUPAC name is 2-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 142595061
• Molecular Formula: C33H45FN8O2
• Molecular Weight: 604.78 g/mol
• Exact Mass: 604.36
• IUPAC Name: 2-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• SMILES: Cc1cccc(N2CCc3c(nc(OC[C@@H]4CC(F)CN4C)nc3N3CCN(C(=O)/C=C/CN(C)C)[C@@H](CC#N)C3)C2)c1C
• InChI: InChI=1S/C33H45FN8O2/c1-23-8-6-9-30(24(23)2)40-15-12-28-29(21-40)36-33(44-22-27-18-25(34)19-39(27)5)37-32(28)41-16-17-42(26(20-41)11-13-35)31(43)10-7-14-38(3)4/h6-10,25-27H,11-12,14-22H2,1-5H3/b10-7+/t25?,26-,27-/m0/s1
• InChIKey: KRCBCFSDNXWQHA-AMMXUNBDSA-N
• XLogP: 3.13
• TPSA: 92.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.78
LogP ≤ 5	3.13
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-[(E)-4-(dimethylamino)but-2-enoyl]-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 142595061) is 2-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is Cc1cccc(N2CCc3c(nc(OC[C@@H]4CC(F)CN4C)nc3N3CCN(C(=O)/C=C/CN(C)C)[C@@H](CC#N)C3)C2)c1C.

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

The InChIKey is KRCBCFSDNXWQHA-AMMXUNBDSA-N. The full InChI is InChI=1S/C33H45FN8O2/c1-23-8-6-9-30(24(23)2)40-15-12-28-29(21-40)36-33(44-22-27-18-25(34)19-39(27)5)37-32(28)41-16-17-42(26(20-41)11-13-35)31(43)10-7-14-38(3)4/h6-10,25-27H,11-12,14-22H2,1-5H3/b10-7+/t25?,26-,27-/m0/s1.

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

2-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 604.78 g/mol, XLogP of 3.13, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 142595061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).