tert-butyl (2S,4S)-2-[4-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate;methane;sulfane

C28H41Cl2N7O5S2 — CID 164997425

About tert-butyl (2S,4S)-2-[4-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate;methane;sulfane

tert-butyl (2S,4S)-2-[4-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate;methane;sulfane (PubChem CID 164997425) has the molecular formula C28H41Cl2N7O5S2 and a molecular weight of 690.72 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[4-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate;methane;sulfane.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-2-[4-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate;methane;sulfane
• PubChem CID: 164997425
• Molecular Formula: C28H41Cl2N7O5S2
• Molecular Weight: 690.72 g/mol
• Exact Mass: 689.20
• IUPAC Name: tert-butyl (2S,4S)-2-[4-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate;methane;sulfane
• SMILES: C.CC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1C(=O)N1CCC(n2ncc3nc(NCc4ccc(Cl)c(Cl)c4)[nH]c(=O)c32)CC1.S.S
• InChI: InChI=1S/C27H33Cl2N7O5.CH4.2H2S/c1-27(2,3)41-26(40)35-14-17(37)11-21(35)24(39)34-8-6-16(7-9-34)36-22-20(13-31-36)32-25(33-23(22)38)30-12-15-4-5-18(28)19(29)10-15;;;/h4-5,10,13,16-17,21,37H,6-9,11-12,14H2,1-3H3,(H2,30,32,33,38);1H4;2*1H2/t17-,21-;;;/m0.../s1
• InChIKey: HTDKMNNCHBRWQI-HDCLIJNVSA-N
• XLogP: 4.43
• TPSA: 145.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.72
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[4-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate;methane;sulfane?

The IUPAC name of tert-butyl (2S,4S)-2-[4-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate;methane;sulfane (CID 164997425) is tert-butyl (2S,4S)-2-[4-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate;methane;sulfane.

What is the SMILES notation for tert-butyl (2S,4S)-2-[4-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate;methane;sulfane?

The canonical SMILES for tert-butyl (2S,4S)-2-[4-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate;methane;sulfane is C.CC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1C(=O)N1CCC(n2ncc3nc(NCc4ccc(Cl)c(Cl)c4)[nH]c(=O)c32)CC1.S.S.

What is the InChIKey of tert-butyl (2S,4S)-2-[4-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate;methane;sulfane?

The InChIKey is HTDKMNNCHBRWQI-HDCLIJNVSA-N. The full InChI is InChI=1S/C27H33Cl2N7O5.CH4.2H2S/c1-27(2,3)41-26(40)35-14-17(37)11-21(35)24(39)34-8-6-16(7-9-34)36-22-20(13-31-36)32-25(33-23(22)38)30-12-15-4-5-18(28)19(29)10-15;;;/h4-5,10,13,16-17,21,37H,6-9,11-12,14H2,1-3H3,(H2,30,32,33,38);1H4;2*1H2/t17-,21-;;;/m0.../s1.

What are the key properties of tert-butyl (2S,4S)-2-[4-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate;methane;sulfane?

tert-butyl (2S,4S)-2-[4-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate;methane;sulfane has a molecular weight of 690.72 g/mol, XLogP of 4.43, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-2-[4-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate;methane;sulfane is sourced from PubChem (CID 164997425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).