(5S)-N-tert-butylsulfanyl-1'-[8-[[3-chloro-2-[dideuteriomethyl-[(4-methoxyphenyl)methyl]amino]-4-pyridinyl]sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine

C37H43ClN8OS2 — CID 175723268

About (5S)-N-tert-butylsulfanyl-1'-[8-[[3-chloro-2-[dideuteriomethyl-[(4-methoxyphenyl)methyl]amino]-4-pyridinyl]sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine

(5S)-N-tert-butylsulfanyl-1'-[8-[[3-chloro-2-[dideuteriomethyl-[(4-methoxyphenyl)methyl]amino]-4-pyridinyl]sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine (PubChem CID 175723268) has the molecular formula C37H43ClN8OS2 and a molecular weight of 717.41 g/mol. Its IUPAC name is (5S)-N-tert-butylsulfanyl-1'-[8-[[3-chloro-2-[dideuteriomethyl-[(4-methoxyphenyl)methyl]amino]-4-pyridinyl]sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine.

Molecular Properties

• Compound Name: (5S)-N-tert-butylsulfanyl-1'-[8-[[3-chloro-2-[dideuteriomethyl-[(4-methoxyphenyl)methyl]amino]-4-pyridinyl]sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine
• PubChem CID: 175723268
• Molecular Formula: C37H43ClN8OS2
• Molecular Weight: 717.41 g/mol
• Exact Mass: 716.28
• IUPAC Name: (5S)-N-tert-butylsulfanyl-1'-[8-[[3-chloro-2-[dideuteriomethyl-[(4-methoxyphenyl)methyl]amino]-4-pyridinyl]sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine
• SMILES: [2H]C([2H])N(Cc1ccc(OC)cc1)c1nccc(Sc2c(C)nc(N3CCC4(CC3)Cc3ncccc3[C@H]4NSC(C)(C)C)n3ccnc23)c1Cl
• InChI: InChI=1S/C37H43ClN8OS2/c1-24-31(48-29-13-17-40-33(30(29)38)44(5)23-25-9-11-26(47-6)12-10-25)34-41-18-21-46(34)35(42-24)45-19-14-37(15-20-45)22-28-27(8-7-16-39-28)32(37)43-49-36(2,3)4/h7-13,16-18,21,32,43H,14-15,19-20,22-23H2,1-6H3/t32-/m1/s1/i5D2
• InChIKey: CLHBCIRGHQZFMJ-ITKWRXRBSA-N
• XLogP: 8.20
• TPSA: 83.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	717.41
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-N-tert-butylsulfanyl-1'-[8-[[3-chloro-2-[dideuteriomethyl-[(4-methoxyphenyl)methyl]amino]-4-pyridinyl]sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine?

The IUPAC name of (5S)-N-tert-butylsulfanyl-1'-[8-[[3-chloro-2-[dideuteriomethyl-[(4-methoxyphenyl)methyl]amino]-4-pyridinyl]sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine (CID 175723268) is (5S)-N-tert-butylsulfanyl-1'-[8-[[3-chloro-2-[dideuteriomethyl-[(4-methoxyphenyl)methyl]amino]-4-pyridinyl]sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine.

What is the SMILES notation for (5S)-N-tert-butylsulfanyl-1'-[8-[[3-chloro-2-[dideuteriomethyl-[(4-methoxyphenyl)methyl]amino]-4-pyridinyl]sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine?

The canonical SMILES for (5S)-N-tert-butylsulfanyl-1'-[8-[[3-chloro-2-[dideuteriomethyl-[(4-methoxyphenyl)methyl]amino]-4-pyridinyl]sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine is [2H]C([2H])N(Cc1ccc(OC)cc1)c1nccc(Sc2c(C)nc(N3CCC4(CC3)Cc3ncccc3[C@H]4NSC(C)(C)C)n3ccnc23)c1Cl.

What is the InChIKey of (5S)-N-tert-butylsulfanyl-1'-[8-[[3-chloro-2-[dideuteriomethyl-[(4-methoxyphenyl)methyl]amino]-4-pyridinyl]sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine?

The InChIKey is CLHBCIRGHQZFMJ-ITKWRXRBSA-N. The full InChI is InChI=1S/C37H43ClN8OS2/c1-24-31(48-29-13-17-40-33(30(29)38)44(5)23-25-9-11-26(47-6)12-10-25)34-41-18-21-46(34)35(42-24)45-19-14-37(15-20-45)22-28-27(8-7-16-39-28)32(37)43-49-36(2,3)4/h7-13,16-18,21,32,43H,14-15,19-20,22-23H2,1-6H3/t32-/m1/s1/i5D2.

What are the key properties of (5S)-N-tert-butylsulfanyl-1'-[8-[[3-chloro-2-[dideuteriomethyl-[(4-methoxyphenyl)methyl]amino]-4-pyridinyl]sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine?

(5S)-N-tert-butylsulfanyl-1'-[8-[[3-chloro-2-[dideuteriomethyl-[(4-methoxyphenyl)methyl]amino]-4-pyridinyl]sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine has a molecular weight of 717.41 g/mol, XLogP of 8.20, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-N-tert-butylsulfanyl-1'-[8-[[3-chloro-2-[dideuteriomethyl-[(4-methoxyphenyl)methyl]amino]-4-pyridinyl]sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine is sourced from PubChem (CID 175723268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).