tert-butyl 3-[8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[1-(piperazin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C35H44FN9O3 — CID 171484825

About tert-butyl 3-[8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[1-(piperazin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[1-(piperazin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171484825) has the molecular formula C35H44FN9O3 and a molecular weight of 657.80 g/mol. Its IUPAC name is tert-butyl 3-[8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[1-(piperazin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[1-(piperazin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171484825
• Molecular Formula: C35H44FN9O3
• Molecular Weight: 657.80 g/mol
• Exact Mass: 657.36
• IUPAC Name: tert-butyl 3-[8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[1-(piperazin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: Cc1ccc2[nH]ncc2c1-c1ncc2c(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)nc(OCC3(CN4CCNCC4)CC3)nc2c1F
• InChI: InChI=1S/C35H44FN9O3/c1-21-5-8-26-24(16-39-42-26)27(21)30-28(36)29-25(15-38-30)31(44-17-22-6-7-23(18-44)45(22)33(46)48-34(2,3)4)41-32(40-29)47-20-35(9-10-35)19-43-13-11-37-12-14-43/h5,8,15-16,22-23,37H,6-7,9-14,17-20H2,1-4H3,(H,39,42)
• InChIKey: YIGVPZWNHMXQKF-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 124.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.80
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[1-(piperazin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[1-(piperazin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 171484825) is tert-butyl 3-[8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[1-(piperazin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[1-(piperazin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[1-(piperazin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is Cc1ccc2[nH]ncc2c1-c1ncc2c(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)nc(OCC3(CN4CCNCC4)CC3)nc2c1F.

What is the InChIKey of tert-butyl 3-[8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[1-(piperazin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is YIGVPZWNHMXQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44FN9O3/c1-21-5-8-26-24(16-39-42-26)27(21)30-28(36)29-25(15-38-30)31(44-17-22-6-7-23(18-44)45(22)33(46)48-34(2,3)4)41-32(40-29)47-20-35(9-10-35)19-43-13-11-37-12-14-43/h5,8,15-16,22-23,37H,6-7,9-14,17-20H2,1-4H3,(H,39,42).

What are the key properties of tert-butyl 3-[8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[1-(piperazin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[1-(piperazin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 657.80 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[1-(piperazin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171484825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).