1-[(2R)-4-[8-cyclopropyloxy-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

C35H38FN9O3 — CID 171413460

About 1-[(2R)-4-[8-cyclopropyloxy-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-[8-cyclopropyloxy-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 171413460) has the molecular formula C35H38FN9O3 and a molecular weight of 651.75 g/mol. Its IUPAC name is 1-[(2R)-4-[8-cyclopropyloxy-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[8-cyclopropyloxy-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 171413460
• Molecular Formula: C35H38FN9O3
• Molecular Weight: 651.75 g/mol
• Exact Mass: 651.31
• IUPAC Name: 1-[(2R)-4-[8-cyclopropyloxy-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(OC4CC4)c(-c4c(C)ccc5[nH]ncc45)ncc23)CCN1C(=O)C=C
• InChI: InChI=1S/C35H38FN9O3/c1-4-28(46)45-13-12-43(19-23(45)15-37-3)33-26-16-38-31(29-21(2)6-9-27-25(29)17-39-42-27)32(48-24-7-8-24)30(26)40-34(41-33)47-20-35-10-5-11-44(35)18-22(36)14-35/h4,6,9,16-17,22-24H,1,5,7-8,10-15,18-20H2,2H3,(H,39,42)/t22-,23+,35+/m1/s1
• InChIKey: OZAYPXVGYLSVCQ-ALRGGUNWSA-N
• XLogP: 4.50
• TPSA: 116.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.75
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[8-cyclopropyloxy-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[8-cyclopropyloxy-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 171413460) is 1-[(2R)-4-[8-cyclopropyloxy-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R)-4-[8-cyclopropyloxy-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R)-4-[8-cyclopropyloxy-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(OC4CC4)c(-c4c(C)ccc5[nH]ncc45)ncc23)CCN1C(=O)C=C.

What is the InChIKey of 1-[(2R)-4-[8-cyclopropyloxy-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is OZAYPXVGYLSVCQ-ALRGGUNWSA-N. The full InChI is InChI=1S/C35H38FN9O3/c1-4-28(46)45-13-12-43(19-23(45)15-37-3)33-26-16-38-31(29-21(2)6-9-27-25(29)17-39-42-27)32(48-24-7-8-24)30(26)40-34(41-33)47-20-35-10-5-11-44(35)18-22(36)14-35/h4,6,9,16-17,22-24H,1,5,7-8,10-15,18-20H2,2H3,(H,39,42)/t22-,23+,35+/m1/s1.

What are the key properties of 1-[(2R)-4-[8-cyclopropyloxy-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

1-[(2R)-4-[8-cyclopropyloxy-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 651.75 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[8-cyclopropyloxy-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171413460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).