1-[4-[4-amino-7-[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea

C30H30FN7O2S — CID 70683473

About 1-[4-[4-amino-7-[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea

1-[4-[4-amino-7-[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea (PubChem CID 70683473) has the molecular formula C30H30FN7O2S and a molecular weight of 571.68 g/mol. Its IUPAC name is 1-[4-[4-amino-7-[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea.

Molecular Properties

• Compound Name: 1-[4-[4-amino-7-[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea
• PubChem CID: 70683473
• Molecular Formula: C30H30FN7O2S
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.22
• IUPAC Name: 1-[4-[4-amino-7-[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea
• SMILES: Nc1ncc(-c2cnn(CCCN3CC[C@@H](O)C3)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
• InChI: InChI=1S/C30H30FN7O2S/c31-21-3-1-4-23(13-21)36-30(40)35-22-7-5-19(6-8-22)26-18-41-28-25(15-33-29(32)27(26)28)20-14-34-38(16-20)11-2-10-37-12-9-24(39)17-37/h1,3-8,13-16,18,24,39H,2,9-12,17H2,(H2,32,33)(H2,35,36,40)/t24-/m1/s1
• InChIKey: OASNOJDJXITQNB-XMMPIXPASA-N
• XLogP: 5.65
• TPSA: 121.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea?

The IUPAC name of 1-[4-[4-amino-7-[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea (CID 70683473) is 1-[4-[4-amino-7-[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea.

What is the SMILES notation for 1-[4-[4-amino-7-[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea?

The canonical SMILES for 1-[4-[4-amino-7-[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea is Nc1ncc(-c2cnn(CCCN3CC[C@@H](O)C3)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12.

What is the InChIKey of 1-[4-[4-amino-7-[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea?

The InChIKey is OASNOJDJXITQNB-XMMPIXPASA-N. The full InChI is InChI=1S/C30H30FN7O2S/c31-21-3-1-4-23(13-21)36-30(40)35-22-7-5-19(6-8-22)26-18-41-28-25(15-33-29(32)27(26)28)20-14-34-38(16-20)11-2-10-37-12-9-24(39)17-37/h1,3-8,13-16,18,24,39H,2,9-12,17H2,(H2,32,33)(H2,35,36,40)/t24-/m1/s1.

What are the key properties of 1-[4-[4-amino-7-[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea?

1-[4-[4-amino-7-[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea has a molecular weight of 571.68 g/mol, XLogP of 5.65, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-amino-7-[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 70683473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).