tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-7-cyano-3-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-7-cyano-3-methyl-2-methylsulfonyl-4-oxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate

C51H60Cl2N12O9S — CID 158410336

About tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-7-cyano-3-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-7-cyano-3-methyl-2-methylsulfonyl-4-oxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-7-cyano-3-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-7-cyano-3-methyl-2-methylsulfonyl-4-oxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate (PubChem CID 158410336) has the molecular formula C51H60Cl2N12O9S and a molecular weight of 1088.09 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-7-cyano-3-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-7-cyano-3-methyl-2-methylsulfonyl-4-oxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-7-cyano-3-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-7-cyano-3-methyl-2-methylsulfonyl-4-oxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate
• PubChem CID: 158410336
• Molecular Formula: C51H60Cl2N12O9S
• Molecular Weight: 1088.09 g/mol
• Exact Mass: 1086.37
• IUPAC Name: tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-7-cyano-3-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-7-cyano-3-methyl-2-methylsulfonyl-4-oxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate
• SMILES: Cn1c(=O)[nH]c2c(C#N)c(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)n(Cc3ccccc3Cl)c2c1=O.Cn1c(S(C)(=O)=O)nc2c(C#N)c(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)n(Cc3ccccc3Cl)c2c1=O
• InChI: InChI=1S/C26H31ClN6O5S.C25H29ClN6O4/c1-26(2,3)38-25(35)29-17-10-8-12-32(15-17)22-18(13-28)20-21(23(34)31(4)24(30-20)39(5,36)37)33(22)14-16-9-6-7-11-19(16)27;1-25(2,3)36-24(35)28-16-9-7-11-31(14-16)21-17(12-27)19-20(22(33)30(4)23(34)29-19)32(21)13-15-8-5-6-10-18(15)26/h6-7,9,11,17H,8,10,12,14-15H2,1-5H3,(H,29,35);5-6,8,10,16H,7,9,11,13-14H2,1-4H3,(H,28,35)(H,29,34)/t17-;16-/m11/s1
• InChIKey: GZFOTKXVCWTWLH-IWOKJYGASA-N
• XLogP: 6.30
• TPSA: 264.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1088.09
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-7-cyano-3-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-7-cyano-3-methyl-2-methylsulfonyl-4-oxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-7-cyano-3-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-7-cyano-3-methyl-2-methylsulfonyl-4-oxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate (CID 158410336) is tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-7-cyano-3-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-7-cyano-3-methyl-2-methylsulfonyl-4-oxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-7-cyano-3-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-7-cyano-3-methyl-2-methylsulfonyl-4-oxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-7-cyano-3-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-7-cyano-3-methyl-2-methylsulfonyl-4-oxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate is Cn1c(=O)[nH]c2c(C#N)c(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)n(Cc3ccccc3Cl)c2c1=O.Cn1c(S(C)(=O)=O)nc2c(C#N)c(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)n(Cc3ccccc3Cl)c2c1=O.

What is the InChIKey of tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-7-cyano-3-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-7-cyano-3-methyl-2-methylsulfonyl-4-oxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate?

The InChIKey is GZFOTKXVCWTWLH-IWOKJYGASA-N. The full InChI is InChI=1S/C26H31ClN6O5S.C25H29ClN6O4/c1-26(2,3)38-25(35)29-17-10-8-12-32(15-17)22-18(13-28)20-21(23(34)31(4)24(30-20)39(5,36)37)33(22)14-16-9-6-7-11-19(16)27;1-25(2,3)36-24(35)28-16-9-7-11-31(14-16)21-17(12-27)19-20(22(33)30(4)23(34)29-19)32(21)13-15-8-5-6-10-18(15)26/h6-7,9,11,17H,8,10,12,14-15H2,1-5H3,(H,29,35);5-6,8,10,16H,7,9,11,13-14H2,1-4H3,(H,28,35)(H,29,34)/t17-;16-/m11/s1.

What are the key properties of tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-7-cyano-3-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-7-cyano-3-methyl-2-methylsulfonyl-4-oxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate?

tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-7-cyano-3-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-7-cyano-3-methyl-2-methylsulfonyl-4-oxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate has a molecular weight of 1088.09 g/mol, XLogP of 6.30, 9 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-7-cyano-3-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-7-cyano-3-methyl-2-methylsulfonyl-4-oxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 158410336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).