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

C25H22N6O2S — CID 70685599

IUPAC1-[4-[4-amino-7-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(C)c5)cnc(N)c34)cc2)cc1
InChIInChI=1S/C25H22N6O2S/c1-31-13-16(11-28-31)20-12-27-24(26)22-21(14-34-23(20)22)15-3-5-17(6-4-15)29-25(32)30-18-7-9-19(33-2)10-8-18/h3-14H,1-2H3,(H2,26,27)(H2,29,30,32)
InChIKeyYCQBFDHXDTYLME-UHFFFAOYSA-N
MW470.56 g/mol
LogP5.60
Rot. Bonds5

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

1-[4-[4-amino-7-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(4-methoxyphenyl)urea (PubChem CID 70685599) has the molecular formula C25H22N6O2S and a molecular weight of 470.56 g/mol. Its IUPAC name is 1-[4-[4-amino-7-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-[4-amino-7-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(4-methoxyphenyl)urea
PubChem CID70685599
Molecular FormulaC25H22N6O2S
Molecular Weight470.56 g/mol
Exact Mass470.15
IUPAC Name1-[4-[4-amino-7-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(C)c5)cnc(N)c34)cc2)cc1
InChIInChI=1S/C25H22N6O2S/c1-31-13-16(11-28-31)20-12-27-24(26)22-21(14-34-23(20)22)15-3-5-17(6-4-15)29-25(32)30-18-7-9-19(33-2)10-8-18/h3-14H,1-2H3,(H2,26,27)(H2,29,30,32)
InChIKeyYCQBFDHXDTYLME-UHFFFAOYSA-N
XLogP5.60
TPSA107.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.56
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-N-[4-(cyclohexylcarbamoylamino)phenyl]-7-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridine-3-carboxamide
CID 69179376
1-[4-[4-amino-7-(1-ethylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea
CID 168972856
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-[(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-(3-aminophenyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
CID 18451144
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-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
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-methylsulfonylphenyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
CID 18451206
N-[4-[4-amino-3-(1-benzofuran-2-yl)thieno[3,2-c]pyridin-7-yl]phenyl]acetamide
CID 18450942
methyl 4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylate
CID 150476831

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[4-[4-amino-7-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(4-methoxyphenyl)urea (CID 70685599) is 1-[4-[4-amino-7-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[4-[4-amino-7-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[4-[4-amino-7-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(C)c5)cnc(N)c34)cc2)cc1.
What is the InChIKey of 1-[4-[4-amino-7-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(4-methoxyphenyl)urea?
The InChIKey is YCQBFDHXDTYLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2S/c1-31-13-16(11-28-31)20-12-27-24(26)22-21(14-34-23(20)22)15-3-5-17(6-4-15)29-25(32)30-18-7-9-19(33-2)10-8-18/h3-14H,1-2H3,(H2,26,27)(H2,29,30,32).
What are the key properties of 1-[4-[4-amino-7-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(4-methoxyphenyl)urea?
1-[4-[4-amino-7-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(4-methoxyphenyl)urea has a molecular weight of 470.56 g/mol, XLogP of 5.60, 5 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-methylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 70685599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).