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

C30H30FN7OS — CID 70689777

IUPAC1-[4-[4-amino-7-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea
SMILESNc1ncc(-c2cnn(CCN3CCCCC3)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
InChIInChI=1S/C30H30FN7OS/c31-22-5-4-6-24(15-22)36-30(39)35-23-9-7-20(8-10-23)26-19-40-28-25(17-33-29(32)27(26)28)21-16-34-38(18-21)14-13-37-11-2-1-3-12-37/h4-10,15-19H,1-3,11-14H2,(H2,32,33)(H2,35,36,39)
InChIKeyRQYYSAWYJHRJJK-UHFFFAOYSA-N
MW555.68 g/mol
LogP6.68
Rot. Bonds7

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

1-[4-[4-amino-7-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea (PubChem CID 70689777) has the molecular formula C30H30FN7OS and a molecular weight of 555.68 g/mol. Its IUPAC name is 1-[4-[4-amino-7-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-[4-amino-7-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea
PubChem CID70689777
Molecular FormulaC30H30FN7OS
Molecular Weight555.68 g/mol
Exact Mass555.22
IUPAC Name1-[4-[4-amino-7-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea
SMILESNc1ncc(-c2cnn(CCN3CCCCC3)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
InChIInChI=1S/C30H30FN7OS/c31-22-5-4-6-24(15-22)36-30(39)35-23-9-7-20(8-10-23)26-19-40-28-25(17-33-29(32)27(26)28)21-16-34-38(18-21)14-13-37-11-2-1-3-12-37/h4-10,15-19H,1-3,11-14H2,(H2,32,33)(H2,35,36,39)
InChIKeyRQYYSAWYJHRJJK-UHFFFAOYSA-N
XLogP6.68
TPSA101.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.68
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-[1-(2-piperidin-1-ylethyl)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-(2-piperidin-1-ylethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea (CID 70689777) is 1-[4-[4-amino-7-[1-(2-piperidin-1-ylethyl)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-(2-piperidin-1-ylethyl)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-(2-piperidin-1-ylethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea is Nc1ncc(-c2cnn(CCN3CCCCC3)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12.
What is the InChIKey of 1-[4-[4-amino-7-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea?
The InChIKey is RQYYSAWYJHRJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN7OS/c31-22-5-4-6-24(15-22)36-30(39)35-23-9-7-20(8-10-23)26-19-40-28-25(17-33-29(32)27(26)28)21-16-34-38(18-21)14-13-37-11-2-1-3-12-37/h4-10,15-19H,1-3,11-14H2,(H2,32,33)(H2,35,36,39).
What are the key properties of 1-[4-[4-amino-7-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea?
1-[4-[4-amino-7-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea has a molecular weight of 555.68 g/mol, XLogP of 6.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-7-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 70689777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).