1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one

C34H35ClF2N6O2 — CID 175664136

About 1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 175664136) has the molecular formula C34H35ClF2N6O2 and a molecular weight of 633.14 g/mol. Its IUPAC name is 1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 175664136
• Molecular Formula: C34H35ClF2N6O2
• Molecular Weight: 633.14 g/mol
• Exact Mass: 632.25
• IUPAC Name: 1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC[C@@H](N(C)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)C1
• InChI: InChI=1S/C34H35ClF2N6O2/c1-3-27(44)42-14-6-10-23(19-42)41(2)32-25-17-38-30(24-11-4-8-21-9-5-12-26(35)28(21)24)29(37)31(25)39-33(40-32)45-20-34-13-7-15-43(34)18-22(36)16-34/h3-5,8-9,11-12,17,22-23H,1,6-7,10,13-16,18-20H2,2H3/t22-,23-,34+/m1/s1
• InChIKey: APRFAYDGZJIEAD-BHYPCEDZSA-N
• XLogP: 6.21
• TPSA: 74.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.14
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one (CID 175664136) is 1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](N(C)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)C1.

What is the InChIKey of 1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is APRFAYDGZJIEAD-BHYPCEDZSA-N. The full InChI is InChI=1S/C34H35ClF2N6O2/c1-3-27(44)42-14-6-10-23(19-42)41(2)32-25-17-38-30(24-11-4-8-21-9-5-12-26(35)28(21)24)29(37)31(25)39-33(40-32)45-20-34-13-7-15-43(34)18-22(36)16-34/h3-5,8-9,11-12,17,22-23H,1,6-7,10,13-16,18-20H2,2H3/t22-,23-,34+/m1/s1.

What are the key properties of 1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one?

1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 633.14 g/mol, XLogP of 6.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 175664136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).