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

C24H29ClN8O2S2 — CID 171782750

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

9-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-5-amine (PubChem CID 171782750) has the molecular formula C24H29ClN8O2S2 and a molecular weight of 561.14 g/mol. Its IUPAC name is 9-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-5-amine.

Molecular Properties

• Compound Name: 9-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-5-amine
• PubChem CID: 171782750
• Molecular Formula: C24H29ClN8O2S2
• Molecular Weight: 561.14 g/mol
• Exact Mass: 560.15
• IUPAC Name: 9-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-5-amine
• SMILES: Cn1cc2c(Cl)c(Sc3cnc(N4CCC5(CC4)CCN(S(C)(=O)=O)CC5N)n4ccnc34)ccc2n1
• InChI: InChI=1S/C24H29ClN8O2S2/c1-30-14-16-17(29-30)3-4-18(21(16)25)36-19-13-28-23(33-12-8-27-22(19)33)31-9-5-24(6-10-31)7-11-32(15-20(24)26)37(2,34)35/h3-4,8,12-14,20H,5-7,9-11,15,26H2,1-2H3
• InChIKey: CNEKXCNONLNNFO-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 114.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.14
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 9-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-5-amine (CID 171782750) is 9-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-5-amine.

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

The canonical SMILES for 9-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-5-amine is Cn1cc2c(Cl)c(Sc3cnc(N4CCC5(CC4)CCN(S(C)(=O)=O)CC5N)n4ccnc34)ccc2n1.

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

The InChIKey is CNEKXCNONLNNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN8O2S2/c1-30-14-16-17(29-30)3-4-18(21(16)25)36-19-13-28-23(33-12-8-27-22(19)33)31-9-5-24(6-10-31)7-11-32(15-20(24)26)37(2,34)35/h3-4,8,12-14,20H,5-7,9-11,15,26H2,1-2H3.

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

9-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-5-amine has a molecular weight of 561.14 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-5-amine is sourced from PubChem (CID 171782750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).