2,2-dimethyl-1-[[5-[3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol

C27H26N8OS — CID 137232667

About 2,2-dimethyl-1-[[5-[3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol

2,2-dimethyl-1-[[5-[3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol (PubChem CID 137232667) has the molecular formula C27H26N8OS and a molecular weight of 510.63 g/mol. Its IUPAC name is 2,2-dimethyl-1-[[5-[3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol.

Molecular Properties

• Compound Name: 2,2-dimethyl-1-[[5-[3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol
• PubChem CID: 137232667
• Molecular Formula: C27H26N8OS
• Molecular Weight: 510.63 g/mol
• Exact Mass: 510.20
• IUPAC Name: 2,2-dimethyl-1-[[5-[3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol
• SMILES: Cc1ccc(-c2nccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(O)C(C)(C)C)c6)cc45)nc23)s1
• InChI: InChI=1S/C27H26N8OS/c1-14-5-6-21(37-14)24-23-18(7-8-29-24)32-25(33-23)22-17-10-19(30-13-20(17)34-35-22)15-9-16(12-28-11-15)31-26(36)27(2,3)4/h5-13,26,31,36H,1-4H3,(H,32,33)(H,34,35)
• InChIKey: KVOCLEQITZKCAG-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 128.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.63
LogP ≤ 5	5.77
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 2,2-dimethyl-1-[[5-[3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol?

The IUPAC name of 2,2-dimethyl-1-[[5-[3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol (CID 137232667) is 2,2-dimethyl-1-[[5-[3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol.

What is the SMILES notation for 2,2-dimethyl-1-[[5-[3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol?

The canonical SMILES for 2,2-dimethyl-1-[[5-[3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol is Cc1ccc(-c2nccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(O)C(C)(C)C)c6)cc45)nc23)s1.

What is the InChIKey of 2,2-dimethyl-1-[[5-[3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol?

The InChIKey is KVOCLEQITZKCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N8OS/c1-14-5-6-21(37-14)24-23-18(7-8-29-24)32-25(33-23)22-17-10-19(30-13-20(17)34-35-22)15-9-16(12-28-11-15)31-26(36)27(2,3)4/h5-13,26,31,36H,1-4H3,(H,32,33)(H,34,35).

What are the key properties of 2,2-dimethyl-1-[[5-[3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol?

2,2-dimethyl-1-[[5-[3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol has a molecular weight of 510.63 g/mol, XLogP of 5.77, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-1-[[5-[3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol is sourced from PubChem (CID 137232667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).