1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)sulfanylphenyl]-3-phenylurea

C20H17N5OS — CID 52948578

IUPAC1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)sulfanylphenyl]-3-phenylurea
SMILESCn1ccc2ncnc(Sc3ccc(NC(=O)Nc4ccccc4)cc3)c21
InChIInChI=1S/C20H17N5OS/c1-25-12-11-17-18(25)19(22-13-21-17)27-16-9-7-15(8-10-16)24-20(26)23-14-5-3-2-4-6-14/h2-13H,1H3,(H2,23,24,26)
InChIKeyIVXIPFZYKYNZIG-UHFFFAOYSA-N
MW375.46 g/mol
LogP4.76
Rot. Bonds4

About 1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)sulfanylphenyl]-3-phenylurea

1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)sulfanylphenyl]-3-phenylurea (PubChem CID 52948578) has the molecular formula C20H17N5OS and a molecular weight of 375.46 g/mol. Its IUPAC name is 1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)sulfanylphenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)sulfanylphenyl]-3-phenylurea
PubChem CID52948578
Molecular FormulaC20H17N5OS
Molecular Weight375.46 g/mol
Exact Mass375.12
IUPAC Name1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)sulfanylphenyl]-3-phenylurea
SMILESCn1ccc2ncnc(Sc3ccc(NC(=O)Nc4ccccc4)cc3)c21
InChIInChI=1S/C20H17N5OS/c1-25-12-11-17-18(25)19(22-13-21-17)27-16-9-7-15(8-10-16)24-20(26)23-14-5-3-2-4-6-14/h2-13H,1H3,(H2,23,24,26)
InChIKeyIVXIPFZYKYNZIG-UHFFFAOYSA-N
XLogP4.76
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)sulfanylphenyl]-3-phenylurea?
The IUPAC name of 1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)sulfanylphenyl]-3-phenylurea (CID 52948578) is 1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)sulfanylphenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)sulfanylphenyl]-3-phenylurea?
The canonical SMILES for 1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)sulfanylphenyl]-3-phenylurea is Cn1ccc2ncnc(Sc3ccc(NC(=O)Nc4ccccc4)cc3)c21.
What is the InChIKey of 1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)sulfanylphenyl]-3-phenylurea?
The InChIKey is IVXIPFZYKYNZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5OS/c1-25-12-11-17-18(25)19(22-13-21-17)27-16-9-7-15(8-10-16)24-20(26)23-14-5-3-2-4-6-14/h2-13H,1H3,(H2,23,24,26).
What are the key properties of 1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)sulfanylphenyl]-3-phenylurea?
1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)sulfanylphenyl]-3-phenylurea has a molecular weight of 375.46 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)sulfanylphenyl]-3-phenylurea is sourced from PubChem (CID 52948578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).