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

C29H37ClN8O4S2 — CID 171782702

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

tert-butyl N-[9-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-5-yl]carbamate (PubChem CID 171782702) has the molecular formula C29H37ClN8O4S2 and a molecular weight of 661.25 g/mol. Its IUPAC name is tert-butyl N-[9-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-5-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[9-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-5-yl]carbamate
• PubChem CID: 171782702
• Molecular Formula: C29H37ClN8O4S2
• Molecular Weight: 661.25 g/mol
• Exact Mass: 660.21
• IUPAC Name: tert-butyl N-[9-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-5-yl]carbamate
• SMILES: Cn1cc2c(Cl)c(Sc3cnc(N4CCC5(CC4)CCN(S(C)(=O)=O)CC5NC(=O)OC(C)(C)C)n4ccnc34)ccc2n1
• InChI: InChI=1S/C29H37ClN8O4S2/c1-28(2,3)42-27(39)33-23-18-37(44(5,40)41)14-10-29(23)8-12-36(13-9-29)26-32-16-22(25-31-11-15-38(25)26)43-21-7-6-20-19(24(21)30)17-35(4)34-20/h6-7,11,15-17,23H,8-10,12-14,18H2,1-5H3,(H,33,39)
• InChIKey: KMJGJFPWIIWKBE-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 126.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.25
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[9-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-5-yl]carbamate (CID 171782702) is tert-butyl N-[9-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-5-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[9-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-5-yl]carbamate is Cn1cc2c(Cl)c(Sc3cnc(N4CCC5(CC4)CCN(S(C)(=O)=O)CC5NC(=O)OC(C)(C)C)n4ccnc34)ccc2n1.

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

The InChIKey is KMJGJFPWIIWKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN8O4S2/c1-28(2,3)42-27(39)33-23-18-37(44(5,40)41)14-10-29(23)8-12-36(13-9-29)26-32-16-22(25-31-11-15-38(25)26)43-21-7-6-20-19(24(21)30)17-35(4)34-20/h6-7,11,15-17,23H,8-10,12-14,18H2,1-5H3,(H,33,39).

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

tert-butyl N-[9-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-5-yl]carbamate has a molecular weight of 661.25 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[9-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-5-yl]carbamate is sourced from PubChem (CID 171782702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).