1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(5-methyl-1H-benzimidazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C27H36N8O2 — CID 162769077

About 1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(5-methyl-1H-benzimidazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(5-methyl-1H-benzimidazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 162769077) has the molecular formula C27H36N8O2 and a molecular weight of 504.64 g/mol. Its IUPAC name is 1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(5-methyl-1H-benzimidazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(5-methyl-1H-benzimidazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 162769077
• Molecular Formula: C27H36N8O2
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.30
• IUPAC Name: 1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(5-methyl-1H-benzimidazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(O[C@H](C)CN(C)C)nc3c2CCN(c2c(C)ccc4[nH]cnc24)C3)CC1
• InChI: InChI=1S/C27H36N8O2/c1-6-23(36)33-11-13-34(14-12-33)26-20-9-10-35(25-18(2)7-8-21-24(25)29-17-28-21)16-22(20)30-27(31-26)37-19(3)15-32(4)5/h6-8,17,19H,1,9-16H2,2-5H3,(H,28,29)/t19-/m1/s1
• InChIKey: RDJSPCGMYDUFEY-LJQANCHMSA-N
• XLogP: 2.39
• TPSA: 93.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	2.39
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 1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(5-methyl-1H-benzimidazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(5-methyl-1H-benzimidazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 162769077) is 1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(5-methyl-1H-benzimidazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(5-methyl-1H-benzimidazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(5-methyl-1H-benzimidazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(O[C@H](C)CN(C)C)nc3c2CCN(c2c(C)ccc4[nH]cnc24)C3)CC1.

What is the InChIKey of 1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(5-methyl-1H-benzimidazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is RDJSPCGMYDUFEY-LJQANCHMSA-N. The full InChI is InChI=1S/C27H36N8O2/c1-6-23(36)33-11-13-34(14-12-33)26-20-9-10-35(25-18(2)7-8-21-24(25)29-17-28-21)16-22(20)30-27(31-26)37-19(3)15-32(4)5/h6-8,17,19H,1,9-16H2,2-5H3,(H,28,29)/t19-/m1/s1.

What are the key properties of 1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(5-methyl-1H-benzimidazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(5-methyl-1H-benzimidazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 504.64 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(5-methyl-1H-benzimidazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162769077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).