1-[(2R)-4-[2-[1-(azetidin-1-ylmethyl)cyclopentyl]oxy-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

C32H38F3N7O2 — CID 155794406

About 1-[(2R)-4-[2-[1-(azetidin-1-ylmethyl)cyclopentyl]oxy-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-[2-[1-(azetidin-1-ylmethyl)cyclopentyl]oxy-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 155794406) has the molecular formula C32H38F3N7O2 and a molecular weight of 609.70 g/mol. Its IUPAC name is 1-[(2R)-4-[2-[1-(azetidin-1-ylmethyl)cyclopentyl]oxy-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[2-[1-(azetidin-1-ylmethyl)cyclopentyl]oxy-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 155794406
• Molecular Formula: C32H38F3N7O2
• Molecular Weight: 609.70 g/mol
• Exact Mass: 609.30
• IUPAC Name: 1-[(2R)-4-[2-[1-(azetidin-1-ylmethyl)cyclopentyl]oxy-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OC3(CN4CCC4)CCCC3)nc3c2CCN(c2ccccc2C(F)(F)F)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C32H38F3N7O2/c1-3-28(43)42-18-17-41(20-23(42)19-36-2)29-24-11-16-40(27-10-5-4-9-25(27)32(33,34)35)21-26(24)37-30(38-29)44-31(12-6-7-13-31)22-39-14-8-15-39/h3-5,9-10,23H,1,6-8,11-22H2/t23-/m0/s1
• InChIKey: CULRKUHIOZJXPV-QHCPKHFHSA-N
• XLogP: 4.58
• TPSA: 69.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.70
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[2-[1-(azetidin-1-ylmethyl)cyclopentyl]oxy-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[2-[1-(azetidin-1-ylmethyl)cyclopentyl]oxy-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 155794406) is 1-[(2R)-4-[2-[1-(azetidin-1-ylmethyl)cyclopentyl]oxy-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R)-4-[2-[1-(azetidin-1-ylmethyl)cyclopentyl]oxy-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R)-4-[2-[1-(azetidin-1-ylmethyl)cyclopentyl]oxy-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OC3(CN4CCC4)CCCC3)nc3c2CCN(c2ccccc2C(F)(F)F)C3)CCN1C(=O)C=C.

What is the InChIKey of 1-[(2R)-4-[2-[1-(azetidin-1-ylmethyl)cyclopentyl]oxy-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is CULRKUHIOZJXPV-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H38F3N7O2/c1-3-28(43)42-18-17-41(20-23(42)19-36-2)29-24-11-16-40(27-10-5-4-9-25(27)32(33,34)35)21-26(24)37-30(38-29)44-31(12-6-7-13-31)22-39-14-8-15-39/h3-5,9-10,23H,1,6-8,11-22H2/t23-/m0/s1.

What are the key properties of 1-[(2R)-4-[2-[1-(azetidin-1-ylmethyl)cyclopentyl]oxy-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

1-[(2R)-4-[2-[1-(azetidin-1-ylmethyl)cyclopentyl]oxy-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 609.70 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[2-[1-(azetidin-1-ylmethyl)cyclopentyl]oxy-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155794406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).