tert-butyl N-[(4S)-1'-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]carbamate

C29H32ClN9O2S — CID 165387936

About tert-butyl N-[(4S)-1'-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]carbamate

tert-butyl N-[(4S)-1'-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]carbamate (PubChem CID 165387936) has the molecular formula C29H32ClN9O2S and a molecular weight of 606.16 g/mol. Its IUPAC name is tert-butyl N-[(4S)-1'-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(4S)-1'-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]carbamate
• PubChem CID: 165387936
• Molecular Formula: C29H32ClN9O2S
• Molecular Weight: 606.16 g/mol
• Exact Mass: 605.21
• IUPAC Name: tert-butyl N-[(4S)-1'-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]carbamate
• SMILES: Cn1cc2c(Cl)c(Sc3cnc(N4CCC5(CC4)Cn4nccc4[C@H]5NC(=O)OC(C)(C)C)n4ccnc34)ccc2n1
• InChI: InChI=1S/C29H32ClN9O2S/c1-28(2,3)41-27(40)34-24-20-7-10-33-39(20)17-29(24)8-12-37(13-9-29)26-32-15-22(25-31-11-14-38(25)26)42-21-6-5-19-18(23(21)30)16-36(4)35-19/h5-7,10-11,14-16,24H,8-9,12-13,17H2,1-4H3,(H,34,40)/t24-/m1/s1
• InChIKey: MBUFKFVIBJYCKS-XMMPIXPASA-N
• XLogP: 5.48
• TPSA: 107.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	606.16
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-1'-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]carbamate?

The IUPAC name of tert-butyl N-[(4S)-1'-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]carbamate (CID 165387936) is tert-butyl N-[(4S)-1'-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(4S)-1'-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[(4S)-1'-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]carbamate is Cn1cc2c(Cl)c(Sc3cnc(N4CCC5(CC4)Cn4nccc4[C@H]5NC(=O)OC(C)(C)C)n4ccnc34)ccc2n1.

What is the InChIKey of tert-butyl N-[(4S)-1'-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]carbamate?

The InChIKey is MBUFKFVIBJYCKS-XMMPIXPASA-N. The full InChI is InChI=1S/C29H32ClN9O2S/c1-28(2,3)41-27(40)34-24-20-7-10-33-39(20)17-29(24)8-12-37(13-9-29)26-32-15-22(25-31-11-14-38(25)26)42-21-6-5-19-18(23(21)30)16-36(4)35-19/h5-7,10-11,14-16,24H,8-9,12-13,17H2,1-4H3,(H,34,40)/t24-/m1/s1.

What are the key properties of tert-butyl N-[(4S)-1'-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]carbamate?

tert-butyl N-[(4S)-1'-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]carbamate has a molecular weight of 606.16 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(4S)-1'-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]carbamate is sourced from PubChem (CID 165387936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).