tert-butyl 4-[[4-[4-[[8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]methyl]piperidine-1-carboxylate

C35H48N6O6S — CID 174190116

About tert-butyl 4-[[4-[4-[[8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[4-[[8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 174190116) has the molecular formula C35H48N6O6S and a molecular weight of 680.87 g/mol. Its IUPAC name is tert-butyl 4-[[4-[4-[[8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[4-[[8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 174190116
• Molecular Formula: C35H48N6O6S
• Molecular Weight: 680.87 g/mol
• Exact Mass: 680.34
• IUPAC Name: tert-butyl 4-[[4-[4-[[8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]methyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CN2CCC(S(=O)(=O)c3ccc(Nc4ncc5ccc(=O)n([C@H]6CCC[C@]6(C)O)c5n4)cc3)CC2)CC1
• InChI: InChI=1S/C35H48N6O6S/c1-34(2,3)47-33(43)40-20-13-24(14-21-40)23-39-18-15-28(16-19-39)48(45,46)27-10-8-26(9-11-27)37-32-36-22-25-7-12-30(42)41(31(25)38-32)29-6-5-17-35(29,4)44/h7-12,22,24,28-29,44H,5-6,13-21,23H2,1-4H3,(H,36,37,38)/t29-,35-/m0/s1
• InChIKey: NGQYADSOCSOXON-YTWZBVJHSA-N
• XLogP: 4.90
• TPSA: 146.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.87
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[4-[[8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[4-[[8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]methyl]piperidine-1-carboxylate (CID 174190116) is tert-butyl 4-[[4-[4-[[8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[4-[[8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[4-[[8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN2CCC(S(=O)(=O)c3ccc(Nc4ncc5ccc(=O)n([C@H]6CCC[C@]6(C)O)c5n4)cc3)CC2)CC1.

What is the InChIKey of tert-butyl 4-[[4-[4-[[8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]methyl]piperidine-1-carboxylate?

The InChIKey is NGQYADSOCSOXON-YTWZBVJHSA-N. The full InChI is InChI=1S/C35H48N6O6S/c1-34(2,3)47-33(43)40-20-13-24(14-21-40)23-39-18-15-28(16-19-39)48(45,46)27-10-8-26(9-11-27)37-32-36-22-25-7-12-30(42)41(31(25)38-32)29-6-5-17-35(29,4)44/h7-12,22,24,28-29,44H,5-6,13-21,23H2,1-4H3,(H,36,37,38)/t29-,35-/m0/s1.

What are the key properties of tert-butyl 4-[[4-[4-[[8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[4-[4-[[8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 680.87 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[4-[[8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 174190116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).