2-[4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-hydroxybut-2-enoyl]piperazin-2-yl]acetonitrile

C34H40FN7O3 — CID 138611283

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

2-[4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-hydroxybut-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 138611283) has the molecular formula C34H40FN7O3 and a molecular weight of 613.74 g/mol. Its IUPAC name is 2-[4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-hydroxybut-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-hydroxybut-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 138611283
• Molecular Formula: C34H40FN7O3
• Molecular Weight: 613.74 g/mol
• Exact Mass: 613.32
• IUPAC Name: 2-[4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-hydroxybut-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: Cc1cccc2cccc(N3CCc4c(nc(OC[C@H]5C[C@@H](F)CN5C)nc4N4CCN(C(=O)/C=C/CO)C(CC#N)C4)C3)c12
• InChI: InChI=1S/C34H40FN7O3/c1-23-6-3-7-24-8-4-9-30(32(23)24)40-14-12-28-29(21-40)37-34(45-22-27-18-25(35)19-39(27)2)38-33(28)41-15-16-42(26(20-41)11-13-36)31(44)10-5-17-43/h3-10,25-27,43H,11-12,14-22H2,1-2H3/b10-5+/t25-,26?,27-/m1/s1
• InChIKey: WOFDOPWFARBYHA-IXAHQEKISA-N
• XLogP: 3.40
• TPSA: 109.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.74
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
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-[4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-hydroxybut-2-enoyl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-hydroxybut-2-enoyl]piperazin-2-yl]acetonitrile (CID 138611283) is 2-[4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-hydroxybut-2-enoyl]piperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-hydroxybut-2-enoyl]piperazin-2-yl]acetonitrile is Cc1cccc2cccc(N3CCc4c(nc(OC[C@H]5C[C@@H](F)CN5C)nc4N4CCN(C(=O)/C=C/CO)C(CC#N)C4)C3)c12.

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

The InChIKey is WOFDOPWFARBYHA-IXAHQEKISA-N. The full InChI is InChI=1S/C34H40FN7O3/c1-23-6-3-7-24-8-4-9-30(32(23)24)40-14-12-28-29(21-40)37-34(45-22-27-18-25(35)19-39(27)2)38-33(28)41-15-16-42(26(20-41)11-13-36)31(44)10-5-17-43/h3-10,25-27,43H,11-12,14-22H2,1-2H3/b10-5+/t25-,26?,27-/m1/s1.

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

2-[4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-hydroxybut-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 613.74 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-hydroxybut-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 138611283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).