tert-butyl N-[(3S)-8-[8-(7-fluoroquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate

C29H33FN6O3S — CID 146482546

About tert-butyl N-[(3S)-8-[8-(7-fluoroquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate

tert-butyl N-[(3S)-8-[8-(7-fluoroquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate (PubChem CID 146482546) has the molecular formula C29H33FN6O3S and a molecular weight of 564.69 g/mol. Its IUPAC name is tert-butyl N-[(3S)-8-[8-(7-fluoroquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-8-[8-(7-fluoroquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate
• PubChem CID: 146482546
• Molecular Formula: C29H33FN6O3S
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.23
• IUPAC Name: tert-butyl N-[(3S)-8-[8-(7-fluoroquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate
• SMILES: C[C@H]1CC2(CCN(c3ncc(Sc4ccnc5cc(F)ccc45)c4nccn34)CC2NC(=O)OC(C)(C)C)CO1
• InChI: InChI=1S/C29H33FN6O3S/c1-18-14-29(17-38-18)8-11-35(16-24(29)34-27(37)39-28(2,3)4)26-33-15-23(25-32-10-12-36(25)26)40-22-7-9-31-21-13-19(30)5-6-20(21)22/h5-7,9-10,12-13,15,18,24H,8,11,14,16-17H2,1-4H3,(H,34,37)/t18-,24?,29?/m0/s1
• InChIKey: GVEHAYONLCHBTI-CNDLKBNOSA-N
• XLogP: 5.47
• TPSA: 93.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-8-[8-(7-fluoroquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-8-[8-(7-fluoroquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate (CID 146482546) is tert-butyl N-[(3S)-8-[8-(7-fluoroquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-8-[8-(7-fluoroquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-8-[8-(7-fluoroquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate is C[C@H]1CC2(CCN(c3ncc(Sc4ccnc5cc(F)ccc45)c4nccn34)CC2NC(=O)OC(C)(C)C)CO1.

What is the InChIKey of tert-butyl N-[(3S)-8-[8-(7-fluoroquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate?

The InChIKey is GVEHAYONLCHBTI-CNDLKBNOSA-N. The full InChI is InChI=1S/C29H33FN6O3S/c1-18-14-29(17-38-18)8-11-35(16-24(29)34-27(37)39-28(2,3)4)26-33-15-23(25-32-10-12-36(25)26)40-22-7-9-31-21-13-19(30)5-6-20(21)22/h5-7,9-10,12-13,15,18,24H,8,11,14,16-17H2,1-4H3,(H,34,37)/t18-,24?,29?/m0/s1.

What are the key properties of tert-butyl N-[(3S)-8-[8-(7-fluoroquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate?

tert-butyl N-[(3S)-8-[8-(7-fluoroquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate has a molecular weight of 564.69 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-8-[8-(7-fluoroquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate is sourced from PubChem (CID 146482546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).