1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-pyridin-2-ylurea

C19H15ClN6O2 — CID 52946141

IUPAC1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-pyridin-2-ylurea
SMILESCn1ccc2ncnc(Oc3ccc(NC(=O)Nc4ccccn4)c(Cl)c3)c21
InChIInChI=1S/C19H15ClN6O2/c1-26-9-7-15-17(26)18(23-11-22-15)28-12-5-6-14(13(20)10-12)24-19(27)25-16-4-2-3-8-21-16/h2-11H,1H3,(H2,21,24,25,27)
InChIKeyCBJXKKXSVUMOST-UHFFFAOYSA-N
MW394.82 g/mol
LogP4.45
Rot. Bonds4

About 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-pyridin-2-ylurea

1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-pyridin-2-ylurea (PubChem CID 52946141) has the molecular formula C19H15ClN6O2 and a molecular weight of 394.82 g/mol. Its IUPAC name is 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-pyridin-2-ylurea.

Molecular Properties

Compound Name1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-pyridin-2-ylurea
PubChem CID52946141
Molecular FormulaC19H15ClN6O2
Molecular Weight394.82 g/mol
Exact Mass394.09
IUPAC Name1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-pyridin-2-ylurea
SMILESCn1ccc2ncnc(Oc3ccc(NC(=O)Nc4ccccn4)c(Cl)c3)c21
InChIInChI=1S/C19H15ClN6O2/c1-26-9-7-15-17(26)18(23-11-22-15)28-12-5-6-14(13(20)10-12)24-19(27)25-16-4-2-3-8-21-16/h2-11H,1H3,(H2,21,24,25,27)
InChIKeyCBJXKKXSVUMOST-UHFFFAOYSA-N
XLogP4.45
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.82
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-pyridin-2-ylurea?
The IUPAC name of 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-pyridin-2-ylurea (CID 52946141) is 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-pyridin-2-ylurea.
What is the SMILES notation for 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-pyridin-2-ylurea?
The canonical SMILES for 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-pyridin-2-ylurea is Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4ccccn4)c(Cl)c3)c21.
What is the InChIKey of 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-pyridin-2-ylurea?
The InChIKey is CBJXKKXSVUMOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN6O2/c1-26-9-7-15-17(26)18(23-11-22-15)28-12-5-6-14(13(20)10-12)24-19(27)25-16-4-2-3-8-21-16/h2-11H,1H3,(H2,21,24,25,27).
What are the key properties of 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-pyridin-2-ylurea?
1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-pyridin-2-ylurea has a molecular weight of 394.82 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-pyridin-2-ylurea is sourced from PubChem (CID 52946141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).