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

C25H21FN6OS — CID 168972856

IUPAC1-[4-[4-amino-7-(1-ethylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea
SMILESCCn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5cccc(F)c5)cc4)csc23)cn1
InChIInChI=1S/C25H21FN6OS/c1-2-32-13-16(11-29-32)20-12-28-24(27)22-21(14-34-23(20)22)15-6-8-18(9-7-15)30-25(33)31-19-5-3-4-17(26)10-19/h3-14H,2H2,1H3,(H2,27,28)(H2,30,31,33)
InChIKeyDMXDWZGNOQPFEC-UHFFFAOYSA-N
MW472.55 g/mol
LogP6.21
Rot. Bonds5

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

1-[4-[4-amino-7-(1-ethylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea (PubChem CID 168972856) has the molecular formula C25H21FN6OS and a molecular weight of 472.55 g/mol. Its IUPAC name is 1-[4-[4-amino-7-(1-ethylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-[4-amino-7-(1-ethylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea
PubChem CID168972856
Molecular FormulaC25H21FN6OS
Molecular Weight472.55 g/mol
Exact Mass472.15
IUPAC Name1-[4-[4-amino-7-(1-ethylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea
SMILESCCn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5cccc(F)c5)cc4)csc23)cn1
InChIInChI=1S/C25H21FN6OS/c1-2-32-13-16(11-29-32)20-12-28-24(27)22-21(14-34-23(20)22)15-6-8-18(9-7-15)30-25(33)31-19-5-3-4-17(26)10-19/h3-14H,2H2,1H3,(H2,27,28)(H2,30,31,33)
InChIKeyDMXDWZGNOQPFEC-UHFFFAOYSA-N
XLogP6.21
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[4-amino-7-[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea
CID 70681377
1-[4-[4-amino-7-[1-(2-hydroxyethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea;propanedioic acid
CID 54759634
1-[4-[4-amino-7-[1-(2-hydroxyethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 54759635
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
1-[4-[4-amino-7-(3-aminophenyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
CID 18451144
1-[4-[4-amino-7-(3-methylsulfonylphenyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
CID 18451206
1-[4-[4-amino-7-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(4-methoxyphenyl)urea
CID 70685599
methyl 4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylate
CID 150476831
ethyl (E)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-enoate
CID 45139882
1-[3-(4-amino-7-pyridin-3-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 59823462
1-[4-[4-amino-7-(1,3-benzodioxol-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-chlorophenyl)urea
CID 18450970
1-[4-[4-amino-7-(furan-3-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(2-fluorophenyl)urea
CID 18451197

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-(1-ethylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[4-[4-amino-7-(1-ethylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea (CID 168972856) is 1-[4-[4-amino-7-(1-ethylpyrazol-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-ethylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[4-[4-amino-7-(1-ethylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea is CCn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5cccc(F)c5)cc4)csc23)cn1.
What is the InChIKey of 1-[4-[4-amino-7-(1-ethylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea?
The InChIKey is DMXDWZGNOQPFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6OS/c1-2-32-13-16(11-29-32)20-12-28-24(27)22-21(14-34-23(20)22)15-6-8-18(9-7-15)30-25(33)31-19-5-3-4-17(26)10-19/h3-14H,2H2,1H3,(H2,27,28)(H2,30,31,33).
What are the key properties of 1-[4-[4-amino-7-(1-ethylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea?
1-[4-[4-amino-7-(1-ethylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea has a molecular weight of 472.55 g/mol, XLogP of 6.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-7-(1-ethylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 168972856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).