1-[(1R,5R)-6-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one

C33H35FN6O2 — CID 171412926

About 1-[(1R,5R)-6-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one

1-[(1R,5R)-6-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one (PubChem CID 171412926) has the molecular formula C33H35FN6O2 and a molecular weight of 566.68 g/mol. Its IUPAC name is 1-[(1R,5R)-6-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(1R,5R)-6-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one
• PubChem CID: 171412926
• Molecular Formula: C33H35FN6O2
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.28
• IUPAC Name: 1-[(1R,5R)-6-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@@H]2[C@H]1CN2c1nc(OCC23CCCN2CCC3)nc2c(F)c(-c3cccc4c3C3CC3C4)ncc12
• InChI: InChI=1S/C33H35FN6O2/c1-2-26(41)39-13-8-24-25(39)17-40(24)31-23-16-35-29(21-7-3-6-19-14-20-15-22(20)27(19)21)28(34)30(23)36-32(37-31)42-18-33-9-4-11-38(33)12-5-10-33/h2-3,6-7,16,20,22,24-25H,1,4-5,8-15,17-18H2/t20?,22?,24-,25-/m1/s1
• InChIKey: LKDTXCRHSUSEJC-KQSOVEGDSA-N
• XLogP: 4.47
• TPSA: 74.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.68
LogP ≤ 5	4.47
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-[(1R,5R)-6-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[(1R,5R)-6-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one (CID 171412926) is 1-[(1R,5R)-6-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(1R,5R)-6-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(1R,5R)-6-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H]2[C@H]1CN2c1nc(OCC23CCCN2CCC3)nc2c(F)c(-c3cccc4c3C3CC3C4)ncc12.

What is the InChIKey of 1-[(1R,5R)-6-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one?

The InChIKey is LKDTXCRHSUSEJC-KQSOVEGDSA-N. The full InChI is InChI=1S/C33H35FN6O2/c1-2-26(41)39-13-8-24-25(39)17-40(24)31-23-16-35-29(21-7-3-6-19-14-20-15-22(20)27(19)21)28(34)30(23)36-32(37-31)42-18-33-9-4-11-38(33)12-5-10-33/h2-3,6-7,16,20,22,24-25H,1,4-5,8-15,17-18H2/t20?,22?,24-,25-/m1/s1.

What are the key properties of 1-[(1R,5R)-6-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one?

1-[(1R,5R)-6-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one has a molecular weight of 566.68 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,5R)-6-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 171412926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).