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

C20H17N5O — CID 68521184

IUPAC1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-phenylurea
SMILESCc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4ccccc4)cc3)c12
InChIInChI=1S/C20H17N5O/c1-13-11-21-19-17(13)18(22-12-23-19)14-7-9-16(10-8-14)25-20(26)24-15-5-3-2-4-6-15/h2-12H,1H3,(H,21,22,23)(H2,24,25,26)
InChIKeySMMFXIYWMJSZLD-UHFFFAOYSA-N
MW343.39 g/mol
LogP4.58
Rot. Bonds3

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

1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-phenylurea (PubChem CID 68521184) has the molecular formula C20H17N5O and a molecular weight of 343.39 g/mol. Its IUPAC name is 1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-phenylurea
PubChem CID68521184
Molecular FormulaC20H17N5O
Molecular Weight343.39 g/mol
Exact Mass343.14
IUPAC Name1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-phenylurea
SMILESCc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4ccccc4)cc3)c12
InChIInChI=1S/C20H17N5O/c1-13-11-21-19-17(13)18(22-12-23-19)14-7-9-16(10-8-14)25-20(26)24-15-5-3-2-4-6-15/h2-12H,1H3,(H,21,22,23)(H2,24,25,26)
InChIKeySMMFXIYWMJSZLD-UHFFFAOYSA-N
XLogP4.58
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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-phenylurea?
The IUPAC name of 1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-phenylurea (CID 68521184) is 1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-phenylurea is Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4ccccc4)cc3)c12.
What is the InChIKey of 1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-phenylurea?
The InChIKey is SMMFXIYWMJSZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O/c1-13-11-21-19-17(13)18(22-12-23-19)14-7-9-16(10-8-14)25-20(26)24-15-5-3-2-4-6-15/h2-12H,1H3,(H,21,22,23)(H2,24,25,26).
What are the key properties of 1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-phenylurea?
1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-phenylurea has a molecular weight of 343.39 g/mol, XLogP of 4.58, 3 rotatable bonds, 3 hydrogen bond donors, and 3 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-phenylurea is sourced from PubChem (CID 68521184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).