[4-[6-[[1-[[4-(2-amino-1,3-thiazol-4-yl)-2-chlorophenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl carbamate

C30H31ClN8O4S — CID 175566869

About [4-[6-[[1-[[4-(2-amino-1,3-thiazol-4-yl)-2-chlorophenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl carbamate

[4-[6-[[1-[[4-(2-amino-1,3-thiazol-4-yl)-2-chlorophenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl carbamate (PubChem CID 175566869) has the molecular formula C30H31ClN8O4S and a molecular weight of 635.15 g/mol. Its IUPAC name is [4-[6-[[1-[[4-(2-amino-1,3-thiazol-4-yl)-2-chlorophenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl carbamate.

Molecular Properties

• Compound Name: [4-[6-[[1-[[4-(2-amino-1,3-thiazol-4-yl)-2-chlorophenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl carbamate
• PubChem CID: 175566869
• Molecular Formula: C30H31ClN8O4S
• Molecular Weight: 635.15 g/mol
• Exact Mass: 634.19
• IUPAC Name: [4-[6-[[1-[[4-(2-amino-1,3-thiazol-4-yl)-2-chlorophenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl carbamate
• SMILES: Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5csc(N)n5)cc4Cl)CC3)cnc2c1-c1ccc(COC(N)=O)cc1
• InChI: InChI=1S/C30H31ClN8O4S/c1-37-26(19-4-2-18(3-5-19)14-43-29(33)41)24-25(36-37)27(40)39(17-34-24)16-30(42)8-10-38(11-9-30)13-21-7-6-20(12-22(21)31)23-15-44-28(32)35-23/h2-7,12,15,17,42H,8-11,13-14,16H2,1H3,(H2,32,35)(H2,33,41)
• InChIKey: OKABFQTZRFSVOF-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 167.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.15
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [4-[6-[[1-[[4-(2-amino-1,3-thiazol-4-yl)-2-chlorophenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl carbamate?

The IUPAC name of [4-[6-[[1-[[4-(2-amino-1,3-thiazol-4-yl)-2-chlorophenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl carbamate (CID 175566869) is [4-[6-[[1-[[4-(2-amino-1,3-thiazol-4-yl)-2-chlorophenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl carbamate.

What is the SMILES notation for [4-[6-[[1-[[4-(2-amino-1,3-thiazol-4-yl)-2-chlorophenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl carbamate?

The canonical SMILES for [4-[6-[[1-[[4-(2-amino-1,3-thiazol-4-yl)-2-chlorophenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl carbamate is Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5csc(N)n5)cc4Cl)CC3)cnc2c1-c1ccc(COC(N)=O)cc1.

What is the InChIKey of [4-[6-[[1-[[4-(2-amino-1,3-thiazol-4-yl)-2-chlorophenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl carbamate?

The InChIKey is OKABFQTZRFSVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN8O4S/c1-37-26(19-4-2-18(3-5-19)14-43-29(33)41)24-25(36-37)27(40)39(17-34-24)16-30(42)8-10-38(11-9-30)13-21-7-6-20(12-22(21)31)23-15-44-28(32)35-23/h2-7,12,15,17,42H,8-11,13-14,16H2,1H3,(H2,32,35)(H2,33,41).

What are the key properties of [4-[6-[[1-[[4-(2-amino-1,3-thiazol-4-yl)-2-chlorophenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl carbamate?

[4-[6-[[1-[[4-(2-amino-1,3-thiazol-4-yl)-2-chlorophenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl carbamate has a molecular weight of 635.15 g/mol, XLogP of 3.78, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-[[1-[[4-(2-amino-1,3-thiazol-4-yl)-2-chlorophenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl carbamate is sourced from PubChem (CID 175566869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).