(2S)-1-[[(1S)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-cyclopropyl-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]amino]propan-2-ol

C28H35N7O — CID 171503664

About (2S)-1-[[(1S)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-cyclopropyl-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]amino]propan-2-ol

(2S)-1-[[(1S)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-cyclopropyl-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]amino]propan-2-ol (PubChem CID 171503664) has the molecular formula C28H35N7O and a molecular weight of 485.64 g/mol. Its IUPAC name is (2S)-1-[[(1S)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-cyclopropyl-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]amino]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[[(1S)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-cyclopropyl-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]amino]propan-2-ol
• PubChem CID: 171503664
• Molecular Formula: C28H35N7O
• Molecular Weight: 485.64 g/mol
• Exact Mass: 485.29
• IUPAC Name: (2S)-1-[[(1S)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-cyclopropyl-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]amino]propan-2-ol
• SMILES: C[C@H](O)CN[C@@H](C)c1nc(C2CC2)cc2c(-c3cccc([C@H](c4nncn4C)C4CCC4)c3)n[nH]c12
• InChI: InChI=1S/C28H35N7O/c1-16(36)14-29-17(2)25-27-22(13-23(31-25)18-10-11-18)26(32-33-27)21-9-5-8-20(12-21)24(19-6-4-7-19)28-34-30-15-35(28)3/h5,8-9,12-13,15-19,24,29,36H,4,6-7,10-11,14H2,1-3H3,(H,32,33)/t16-,17-,24+/m0/s1
• InChIKey: DVPOICLOIXDHDB-WOGXIUBCSA-N
• XLogP: 4.59
• TPSA: 104.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.64
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(1S)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-cyclopropyl-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]amino]propan-2-ol?

The IUPAC name of (2S)-1-[[(1S)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-cyclopropyl-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]amino]propan-2-ol (CID 171503664) is (2S)-1-[[(1S)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-cyclopropyl-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]amino]propan-2-ol.

What is the SMILES notation for (2S)-1-[[(1S)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-cyclopropyl-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]amino]propan-2-ol?

The canonical SMILES for (2S)-1-[[(1S)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-cyclopropyl-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]amino]propan-2-ol is C[C@H](O)CN[C@@H](C)c1nc(C2CC2)cc2c(-c3cccc([C@H](c4nncn4C)C4CCC4)c3)n[nH]c12.

What is the InChIKey of (2S)-1-[[(1S)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-cyclopropyl-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]amino]propan-2-ol?

The InChIKey is DVPOICLOIXDHDB-WOGXIUBCSA-N. The full InChI is InChI=1S/C28H35N7O/c1-16(36)14-29-17(2)25-27-22(13-23(31-25)18-10-11-18)26(32-33-27)21-9-5-8-20(12-21)24(19-6-4-7-19)28-34-30-15-35(28)3/h5,8-9,12-13,15-19,24,29,36H,4,6-7,10-11,14H2,1-3H3,(H,32,33)/t16-,17-,24+/m0/s1.

What are the key properties of (2S)-1-[[(1S)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-cyclopropyl-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]amino]propan-2-ol?

(2S)-1-[[(1S)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-cyclopropyl-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]amino]propan-2-ol has a molecular weight of 485.64 g/mol, XLogP of 4.59, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[(1S)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-cyclopropyl-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]amino]propan-2-ol is sourced from PubChem (CID 171503664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).