tert-butyl 7-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C35H40ClFN6O3 — CID 154643873

About tert-butyl 7-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 154643873) has the molecular formula C35H40ClFN6O3 and a molecular weight of 647.20 g/mol. Its IUPAC name is tert-butyl 7-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• PubChem CID: 154643873
• Molecular Formula: C35H40ClFN6O3
• Molecular Weight: 647.20 g/mol
• Exact Mass: 646.28
• IUPAC Name: tert-butyl 7-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• SMILES: CN1CCC[C@H]1COc1nc(N2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)c2cnc(-c3cccc4cccc(Cl)c34)c(F)c2n1
• InChI: InChI=1S/C35H40ClFN6O3/c1-34(2,3)46-33(44)43-20-35(21-43)13-16-42(17-14-35)31-25-18-38-29(24-11-5-8-22-9-6-12-26(36)27(22)24)28(37)30(25)39-32(40-31)45-19-23-10-7-15-41(23)4/h5-6,8-9,11-12,18,23H,7,10,13-17,19-21H2,1-4H3/t23-/m0/s1
• InChIKey: MCHLEABCKGWXCO-QHCPKHFHSA-N
• XLogP: 6.95
• TPSA: 83.92 Ų
• 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	6.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The IUPAC name of tert-butyl 7-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 154643873) is tert-butyl 7-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

What is the SMILES notation for tert-butyl 7-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The canonical SMILES for tert-butyl 7-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is CN1CCC[C@H]1COc1nc(N2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)c2cnc(-c3cccc4cccc(Cl)c34)c(F)c2n1.

What is the InChIKey of tert-butyl 7-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The InChIKey is MCHLEABCKGWXCO-QHCPKHFHSA-N. The full InChI is InChI=1S/C35H40ClFN6O3/c1-34(2,3)46-33(44)43-20-35(21-43)13-16-42(17-14-35)31-25-18-38-29(24-11-5-8-22-9-6-12-26(36)27(22)24)28(37)30(25)39-32(40-31)45-19-23-10-7-15-41(23)4/h5-6,8-9,11-12,18,23H,7,10,13-17,19-21H2,1-4H3/t23-/m0/s1.

What are the key properties of tert-butyl 7-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

tert-butyl 7-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 647.20 g/mol, XLogP of 6.95, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 154643873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).