N-propan-2-yl-5-[3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine

C28H25N7S — CID 145032842

About N-propan-2-yl-5-[3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine

N-propan-2-yl-5-[3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine (PubChem CID 145032842) has the molecular formula C28H25N7S and a molecular weight of 491.62 g/mol. Its IUPAC name is N-propan-2-yl-5-[3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-propan-2-yl-5-[3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine
• PubChem CID: 145032842
• Molecular Formula: C28H25N7S
• Molecular Weight: 491.62 g/mol
• Exact Mass: 491.19
• IUPAC Name: N-propan-2-yl-5-[3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine
• SMILES: C=C(C)c1ccc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(C)C)c6)cc45)nc23)s1
• InChI: InChI=1S/C28H25N7S/c1-15(2)24-8-9-25(36-24)19-6-5-7-21-26(19)33-28(32-21)27-20-11-22(30-14-23(20)34-35-27)17-10-18(13-29-12-17)31-16(3)4/h5-14,16,31H,1H2,2-4H3,(H,32,33)(H,34,35)
• InChIKey: PIJXAUYOFILFPW-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.62
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-5-[3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine?

The IUPAC name of N-propan-2-yl-5-[3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine (CID 145032842) is N-propan-2-yl-5-[3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine.

What is the SMILES notation for N-propan-2-yl-5-[3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine?

The canonical SMILES for N-propan-2-yl-5-[3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine is C=C(C)c1ccc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(C)C)c6)cc45)nc23)s1.

What is the InChIKey of N-propan-2-yl-5-[3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine?

The InChIKey is PIJXAUYOFILFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7S/c1-15(2)24-8-9-25(36-24)19-6-5-7-21-26(19)33-28(32-21)27-20-11-22(30-14-23(20)34-35-27)17-10-18(13-29-12-17)31-16(3)4/h5-14,16,31H,1H2,2-4H3,(H,32,33)(H,34,35).

What are the key properties of N-propan-2-yl-5-[3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine?

N-propan-2-yl-5-[3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine has a molecular weight of 491.62 g/mol, XLogP of 7.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-propan-2-yl-5-[3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine is sourced from PubChem (CID 145032842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).