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

C27H35N9O4 — CID 142498052

About [(2S)-1-[1-(3-aminocyclobutyl)-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-(3-aminocyclobutyl)-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 142498052) has the molecular formula C27H35N9O4 and a molecular weight of 549.64 g/mol. Its IUPAC name is [(2S)-1-[1-(3-aminocyclobutyl)-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-(3-aminocyclobutyl)-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: 142498052
• Molecular Formula: C27H35N9O4
• Molecular Weight: 549.64 g/mol
• Exact Mass: 549.28
• IUPAC Name: [(2S)-1-[1-(3-aminocyclobutyl)-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(C5CC(N)C5)c4n3)c2)cc(OC)c1OC
• InChI: InChI=1S/C27H35N9O4/c1-15-23-25(35-7-5-6-17(35)13-37)31-27(32-26(23)36(33-15)19-8-16(28)9-19)30-22-12-34(14-29-22)18-10-20(38-2)24(40-4)21(11-18)39-3/h10-12,14,16-17,19,37H,5-9,13,28H2,1-4H3,(H,30,31,32)/t16?,17-,19?/m0/s1
• InChIKey: HJTFNOZMBBCVKU-HFCFLWKCSA-N
• XLogP: 2.71
• TPSA: 150.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.64
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[1-(3-aminocyclobutyl)-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-(3-aminocyclobutyl)-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (CID 142498052) is [(2S)-1-[1-(3-aminocyclobutyl)-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-(3-aminocyclobutyl)-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-(3-aminocyclobutyl)-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(C5CC(N)C5)c4n3)c2)cc(OC)c1OC.

What is the InChIKey of [(2S)-1-[1-(3-aminocyclobutyl)-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 HJTFNOZMBBCVKU-HFCFLWKCSA-N. The full InChI is InChI=1S/C27H35N9O4/c1-15-23-25(35-7-5-6-17(35)13-37)31-27(32-26(23)36(33-15)19-8-16(28)9-19)30-22-12-34(14-29-22)18-10-20(38-2)24(40-4)21(11-18)39-3/h10-12,14,16-17,19,37H,5-9,13,28H2,1-4H3,(H,30,31,32)/t16?,17-,19?/m0/s1.

What are the key properties of [(2S)-1-[1-(3-aminocyclobutyl)-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-(3-aminocyclobutyl)-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 549.64 g/mol, XLogP of 2.71, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[1-(3-aminocyclobutyl)-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 142498052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).