1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(1,3-thiazol-2-yl)urea

C17H14N6OS — CID 87482409

IUPAC1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(1,3-thiazol-2-yl)urea
SMILESCc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4nccs4)cc3)c12
InChIInChI=1S/C17H14N6OS/c1-10-8-19-15-13(10)14(20-9-21-15)11-2-4-12(5-3-11)22-16(24)23-17-18-6-7-25-17/h2-9H,1H3,(H,19,20,21)(H2,18,22,23,24)
InChIKeyZEMZYSDKPKMAQL-UHFFFAOYSA-N
MW350.41 g/mol
LogP4.03
Rot. Bonds3

About 1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(1,3-thiazol-2-yl)urea

1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(1,3-thiazol-2-yl)urea (PubChem CID 87482409) has the molecular formula C17H14N6OS and a molecular weight of 350.41 g/mol. Its IUPAC name is 1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(1,3-thiazol-2-yl)urea
PubChem CID87482409
Molecular FormulaC17H14N6OS
Molecular Weight350.41 g/mol
Exact Mass350.09
IUPAC Name1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(1,3-thiazol-2-yl)urea
SMILESCc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4nccs4)cc3)c12
InChIInChI=1S/C17H14N6OS/c1-10-8-19-15-13(10)14(20-9-21-15)11-2-4-12(5-3-11)22-16(24)23-17-18-6-7-25-17/h2-9H,1H3,(H,19,20,21)(H2,18,22,23,24)
InChIKeyZEMZYSDKPKMAQL-UHFFFAOYSA-N
XLogP4.03
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(1,3-thiazol-2-yl)urea (CID 87482409) is 1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(1,3-thiazol-2-yl)urea is Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4nccs4)cc3)c12.
What is the InChIKey of 1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(1,3-thiazol-2-yl)urea?
The InChIKey is ZEMZYSDKPKMAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6OS/c1-10-8-19-15-13(10)14(20-9-21-15)11-2-4-12(5-3-11)22-16(24)23-17-18-6-7-25-17/h2-9H,1H3,(H,19,20,21)(H2,18,22,23,24).
What are the key properties of 1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(1,3-thiazol-2-yl)urea?
1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(1,3-thiazol-2-yl)urea has a molecular weight of 350.41 g/mol, XLogP of 4.03, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(1,3-thiazol-2-yl)urea is sourced from PubChem (CID 87482409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).