(2S)-1-[[4-[3-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol;(2S)-1-[[4-[1-propan-2-yl-3-(1H-pyrazolo[3,4-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol

C46H52N16O3 — CID 160791403

About (2S)-1-[[4-[3-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol;(2S)-1-[[4-[1-propan-2-yl-3-(1H-pyrazolo[3,4-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol

(2S)-1-[[4-[3-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol;(2S)-1-[[4-[1-propan-2-yl-3-(1H-pyrazolo[3,4-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol (PubChem CID 160791403) has the molecular formula C46H52N16O3 and a molecular weight of 877.03 g/mol. Its IUPAC name is (2S)-1-[[4-[3-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol;(2S)-1-[[4-[1-propan-2-yl-3-(1H-pyrazolo[3,4-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[[4-[3-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol;(2S)-1-[[4-[1-propan-2-yl-3-(1H-pyrazolo[3,4-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol
• PubChem CID: 160791403
• Molecular Formula: C46H52N16O3
• Molecular Weight: 877.03 g/mol
• Exact Mass: 876.44
• IUPAC Name: (2S)-1-[[4-[3-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol;(2S)-1-[[4-[1-propan-2-yl-3-(1H-pyrazolo[3,4-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol
• SMILES: CC(C)n1cc(-c2ccnc(NC[C@H](C)O)n2)c(-c2cnc3[nH]ncc3c2)n1.COc1ccc(Cn2ncc3cc(-c4nn(C(C)C)cc4-c4ccnc(NC[C@H](C)O)n4)cnc32)cc1
• InChI: InChI=1S/C27H30N8O2.C19H22N8O/c1-17(2)34-16-23(24-9-10-28-27(32-24)30-12-18(3)36)25(33-34)20-11-21-14-31-35(26(21)29-13-20)15-19-5-7-22(37-4)8-6-19;1-11(2)27-10-15(16-4-5-20-19(24-16)22-7-12(3)28)17(26-27)13-6-14-9-23-25-18(14)21-8-13/h5-11,13-14,16-18,36H,12,15H2,1-4H3,(H,28,30,32);4-6,8-12,28H,7H2,1-3H3,(H,20,22,24)(H,21,23,25)/t18-;12-/m00/s1
• InChIKey: SBWHLKOVVHZOFW-NFSZIDIXSA-N
• XLogP: 6.83
• TPSA: 233.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.03
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-[3-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol;(2S)-1-[[4-[1-propan-2-yl-3-(1H-pyrazolo[3,4-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol?

The IUPAC name of (2S)-1-[[4-[3-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol;(2S)-1-[[4-[1-propan-2-yl-3-(1H-pyrazolo[3,4-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol (CID 160791403) is (2S)-1-[[4-[3-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol;(2S)-1-[[4-[1-propan-2-yl-3-(1H-pyrazolo[3,4-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol.

What is the SMILES notation for (2S)-1-[[4-[3-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol;(2S)-1-[[4-[1-propan-2-yl-3-(1H-pyrazolo[3,4-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol?

The canonical SMILES for (2S)-1-[[4-[3-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol;(2S)-1-[[4-[1-propan-2-yl-3-(1H-pyrazolo[3,4-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol is CC(C)n1cc(-c2ccnc(NC[C@H](C)O)n2)c(-c2cnc3[nH]ncc3c2)n1.COc1ccc(Cn2ncc3cc(-c4nn(C(C)C)cc4-c4ccnc(NC[C@H](C)O)n4)cnc32)cc1.

What is the InChIKey of (2S)-1-[[4-[3-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol;(2S)-1-[[4-[1-propan-2-yl-3-(1H-pyrazolo[3,4-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol?

The InChIKey is SBWHLKOVVHZOFW-NFSZIDIXSA-N. The full InChI is InChI=1S/C27H30N8O2.C19H22N8O/c1-17(2)34-16-23(24-9-10-28-27(32-24)30-12-18(3)36)25(33-34)20-11-21-14-31-35(26(21)29-13-20)15-19-5-7-22(37-4)8-6-19;1-11(2)27-10-15(16-4-5-20-19(24-16)22-7-12(3)28)17(26-27)13-6-14-9-23-25-18(14)21-8-13/h5-11,13-14,16-18,36H,12,15H2,1-4H3,(H,28,30,32);4-6,8-12,28H,7H2,1-3H3,(H,20,22,24)(H,21,23,25)/t18-;12-/m00/s1.

What are the key properties of (2S)-1-[[4-[3-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol;(2S)-1-[[4-[1-propan-2-yl-3-(1H-pyrazolo[3,4-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol?

(2S)-1-[[4-[3-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol;(2S)-1-[[4-[1-propan-2-yl-3-(1H-pyrazolo[3,4-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol has a molecular weight of 877.03 g/mol, XLogP of 6.83, 15 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[4-[3-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol;(2S)-1-[[4-[1-propan-2-yl-3-(1H-pyrazolo[3,4-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol is sourced from PubChem (CID 160791403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).