tert-butyl N-[3-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3,9-diazaspiro[5.5]undecan-11-yl]carbamate

C28H35ClN8O2S — CID 171782709

About tert-butyl N-[3-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3,9-diazaspiro[5.5]undecan-11-yl]carbamate

tert-butyl N-[3-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3,9-diazaspiro[5.5]undecan-11-yl]carbamate (PubChem CID 171782709) has the molecular formula C28H35ClN8O2S and a molecular weight of 583.16 g/mol. Its IUPAC name is tert-butyl N-[3-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3,9-diazaspiro[5.5]undecan-11-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3,9-diazaspiro[5.5]undecan-11-yl]carbamate
• PubChem CID: 171782709
• Molecular Formula: C28H35ClN8O2S
• Molecular Weight: 583.16 g/mol
• Exact Mass: 582.23
• IUPAC Name: tert-butyl N-[3-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3,9-diazaspiro[5.5]undecan-11-yl]carbamate
• SMILES: Cn1cc2c(Cl)c(Sc3cnc(N4CCC5(CCNCC5NC(=O)OC(C)(C)C)CC4)n4ccnc34)ccc2n1
• InChI: InChI=1S/C28H35ClN8O2S/c1-27(2,3)39-26(38)33-22-16-30-10-7-28(22)8-12-36(13-9-28)25-32-15-21(24-31-11-14-37(24)25)40-20-6-5-19-18(23(20)29)17-35(4)34-19/h5-6,11,14-15,17,22,30H,7-10,12-13,16H2,1-4H3,(H,33,38)
• InChIKey: OVIYBBFTRDBFMD-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 101.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.16
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3,9-diazaspiro[5.5]undecan-11-yl]carbamate?

The IUPAC name of tert-butyl N-[3-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3,9-diazaspiro[5.5]undecan-11-yl]carbamate (CID 171782709) is tert-butyl N-[3-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3,9-diazaspiro[5.5]undecan-11-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3,9-diazaspiro[5.5]undecan-11-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3,9-diazaspiro[5.5]undecan-11-yl]carbamate is Cn1cc2c(Cl)c(Sc3cnc(N4CCC5(CCNCC5NC(=O)OC(C)(C)C)CC4)n4ccnc34)ccc2n1.

What is the InChIKey of tert-butyl N-[3-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3,9-diazaspiro[5.5]undecan-11-yl]carbamate?

The InChIKey is OVIYBBFTRDBFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN8O2S/c1-27(2,3)39-26(38)33-22-16-30-10-7-28(22)8-12-36(13-9-28)25-32-15-21(24-31-11-14-37(24)25)40-20-6-5-19-18(23(20)29)17-35(4)34-19/h5-6,11,14-15,17,22,30H,7-10,12-13,16H2,1-4H3,(H,33,38).

What are the key properties of tert-butyl N-[3-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3,9-diazaspiro[5.5]undecan-11-yl]carbamate?

tert-butyl N-[3-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3,9-diazaspiro[5.5]undecan-11-yl]carbamate has a molecular weight of 583.16 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3,9-diazaspiro[5.5]undecan-11-yl]carbamate is sourced from PubChem (CID 171782709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).