(S)-(1-methylpiperidin-4-yl)-[[5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol

C30H29N9O — CID 137257170

About (S)-(1-methylpiperidin-4-yl)-[[5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol

(S)-(1-methylpiperidin-4-yl)-[[5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol (PubChem CID 137257170) has the molecular formula C30H29N9O and a molecular weight of 531.62 g/mol. Its IUPAC name is (S)-(1-methylpiperidin-4-yl)-[[5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol.

Molecular Properties

• Compound Name: (S)-(1-methylpiperidin-4-yl)-[[5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol
• PubChem CID: 137257170
• Molecular Formula: C30H29N9O
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.25
• IUPAC Name: (S)-(1-methylpiperidin-4-yl)-[[5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol
• SMILES: CN1CCC([C@H](O)Nc2cncc(-c3cnc4n[nH]c(-c5nc6c(-c7cccnc7)cccc6[nH]5)c4c3)c2)CC1
• InChI: InChI=1S/C30H29N9O/c1-39-10-7-18(8-11-39)30(40)34-22-12-20(15-32-17-22)21-13-24-27(37-38-28(24)33-16-21)29-35-25-6-2-5-23(26(25)36-29)19-4-3-9-31-14-19/h2-6,9,12-18,30,34,40H,7-8,10-11H2,1H3,(H,35,36)(H,33,37,38)/t30-/m0/s1
• InChIKey: UKMUCSHKNBXVIN-PMERELPUSA-N
• XLogP: 4.70
• TPSA: 131.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (S)-(1-methylpiperidin-4-yl)-[[5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol?

The IUPAC name of (S)-(1-methylpiperidin-4-yl)-[[5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol (CID 137257170) is (S)-(1-methylpiperidin-4-yl)-[[5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol.

What is the SMILES notation for (S)-(1-methylpiperidin-4-yl)-[[5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol?

The canonical SMILES for (S)-(1-methylpiperidin-4-yl)-[[5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol is CN1CCC([C@H](O)Nc2cncc(-c3cnc4n[nH]c(-c5nc6c(-c7cccnc7)cccc6[nH]5)c4c3)c2)CC1.

What is the InChIKey of (S)-(1-methylpiperidin-4-yl)-[[5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol?

The InChIKey is UKMUCSHKNBXVIN-PMERELPUSA-N. The full InChI is InChI=1S/C30H29N9O/c1-39-10-7-18(8-11-39)30(40)34-22-12-20(15-32-17-22)21-13-24-27(37-38-28(24)33-16-21)29-35-25-6-2-5-23(26(25)36-29)19-4-3-9-31-14-19/h2-6,9,12-18,30,34,40H,7-8,10-11H2,1H3,(H,35,36)(H,33,37,38)/t30-/m0/s1.

What are the key properties of (S)-(1-methylpiperidin-4-yl)-[[5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol?

(S)-(1-methylpiperidin-4-yl)-[[5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol has a molecular weight of 531.62 g/mol, XLogP of 4.70, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-(1-methylpiperidin-4-yl)-[[5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol is sourced from PubChem (CID 137257170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).