tert-butyl 3-[2-[(1-aminocyclohexyl)methoxy]-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C35H40ClFN6O3 — CID 165162913

About tert-butyl 3-[2-[(1-aminocyclohexyl)methoxy]-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[2-[(1-aminocyclohexyl)methoxy]-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 165162913) has the molecular formula C35H40ClFN6O3 and a molecular weight of 647.20 g/mol. Its IUPAC name is tert-butyl 3-[2-[(1-aminocyclohexyl)methoxy]-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[(1-aminocyclohexyl)methoxy]-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 165162913
• Molecular Formula: C35H40ClFN6O3
• Molecular Weight: 647.20 g/mol
• Exact Mass: 646.28
• IUPAC Name: tert-butyl 3-[2-[(1-aminocyclohexyl)methoxy]-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CCC1CN(c1nc(OCC3(N)CCCCC3)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc13)C2
• InChI: InChI=1S/C35H40ClFN6O3/c1-34(2,3)46-33(44)43-22-13-14-23(43)19-42(18-22)31-25-17-39-29(24-11-7-9-21-10-8-12-26(36)27(21)24)28(37)30(25)40-32(41-31)45-20-35(38)15-5-4-6-16-35/h7-12,17,22-23H,4-6,13-16,18-20,38H2,1-3H3
• InChIKey: SRLLJJLBFHVSBL-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 106.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.20
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[(1-aminocyclohexyl)methoxy]-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[2-[(1-aminocyclohexyl)methoxy]-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 165162913) is tert-butyl 3-[2-[(1-aminocyclohexyl)methoxy]-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-[(1-aminocyclohexyl)methoxy]-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[2-[(1-aminocyclohexyl)methoxy]-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CN(c1nc(OCC3(N)CCCCC3)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc13)C2.

What is the InChIKey of tert-butyl 3-[2-[(1-aminocyclohexyl)methoxy]-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is SRLLJJLBFHVSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40ClFN6O3/c1-34(2,3)46-33(44)43-22-13-14-23(43)19-42(18-22)31-25-17-39-29(24-11-7-9-21-10-8-12-26(36)27(21)24)28(37)30(25)40-32(41-31)45-20-35(38)15-5-4-6-16-35/h7-12,17,22-23H,4-6,13-16,18-20,38H2,1-3H3.

What are the key properties of tert-butyl 3-[2-[(1-aminocyclohexyl)methoxy]-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[2-[(1-aminocyclohexyl)methoxy]-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 647.20 g/mol, XLogP of 7.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[(1-aminocyclohexyl)methoxy]-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 165162913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).