[(2S)-1-[1-(4-aminocyclohexyl)-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol

C29H39N9O4 — CID 157375254

About [(2S)-1-[1-(4-aminocyclohexyl)-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[1-(4-aminocyclohexyl)-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 157375254) has the molecular formula C29H39N9O4 and a molecular weight of 577.69 g/mol. Its IUPAC name is [(2S)-1-[1-(4-aminocyclohexyl)-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: [(2S)-1-[1-(4-aminocyclohexyl)-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
• PubChem CID: 157375254
• Molecular Formula: C29H39N9O4
• Molecular Weight: 577.69 g/mol
• Exact Mass: 577.31
• IUPAC Name: [(2S)-1-[1-(4-aminocyclohexyl)-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
• SMILES: COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4c(C)nn(C5CCC(N)CC5)c4n3)c2)cc(OC)c1OC
• InChI: InChI=1S/C29H39N9O4/c1-17-25-27(37-11-5-6-20(37)15-39)33-29(34-28(25)38(35-17)19-9-7-18(30)8-10-19)32-24-14-36(16-31-24)21-12-22(40-2)26(42-4)23(13-21)41-3/h12-14,16,18-20,39H,5-11,15,30H2,1-4H3,(H,32,33,34)/t18?,19?,20-/m0/s1
• InChIKey: BKGDFEHXBFBNLZ-MHJFOBGBSA-N
• XLogP: 3.49
• TPSA: 150.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.69
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[1-(4-aminocyclohexyl)-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?

The IUPAC name of [(2S)-1-[1-(4-aminocyclohexyl)-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (CID 157375254) is [(2S)-1-[1-(4-aminocyclohexyl)-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.

What is the SMILES notation for [(2S)-1-[1-(4-aminocyclohexyl)-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?

The canonical SMILES for [(2S)-1-[1-(4-aminocyclohexyl)-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4c(C)nn(C5CCC(N)CC5)c4n3)c2)cc(OC)c1OC.

What is the InChIKey of [(2S)-1-[1-(4-aminocyclohexyl)-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?

The InChIKey is BKGDFEHXBFBNLZ-MHJFOBGBSA-N. The full InChI is InChI=1S/C29H39N9O4/c1-17-25-27(37-11-5-6-20(37)15-39)33-29(34-28(25)38(35-17)19-9-7-18(30)8-10-19)32-24-14-36(16-31-24)21-12-22(40-2)26(42-4)23(13-21)41-3/h12-14,16,18-20,39H,5-11,15,30H2,1-4H3,(H,32,33,34)/t18?,19?,20-/m0/s1.

What are the key properties of [(2S)-1-[1-(4-aminocyclohexyl)-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?

[(2S)-1-[1-(4-aminocyclohexyl)-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 577.69 g/mol, XLogP of 3.49, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[1-(4-aminocyclohexyl)-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 157375254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).