1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea

C19H15ClF3N7O2 — CID 52943828

IUPAC1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea
SMILESCn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cnn(CC(F)(F)F)c4)c(Cl)c3)c21
InChIInChI=1S/C19H15ClF3N7O2/c1-29-5-4-15-16(29)17(25-10-24-15)32-12-2-3-14(13(20)6-12)28-18(31)27-11-7-26-30(8-11)9-19(21,22)23/h2-8,10H,9H2,1H3,(H2,27,28,31)
InChIKeyNDKSGMZPQSPVNP-UHFFFAOYSA-N
MW465.82 g/mol
LogP4.82
Rot. Bonds5

About 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea

1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea (PubChem CID 52943828) has the molecular formula C19H15ClF3N7O2 and a molecular weight of 465.82 g/mol. Its IUPAC name is 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea
PubChem CID52943828
Molecular FormulaC19H15ClF3N7O2
Molecular Weight465.82 g/mol
Exact Mass465.09
IUPAC Name1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea
SMILESCn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cnn(CC(F)(F)F)c4)c(Cl)c3)c21
InChIInChI=1S/C19H15ClF3N7O2/c1-29-5-4-15-16(29)17(25-10-24-15)32-12-2-3-14(13(20)6-12)28-18(31)27-11-7-26-30(8-11)9-19(21,22)23/h2-8,10H,9H2,1H3,(H2,27,28,31)
InChIKeyNDKSGMZPQSPVNP-UHFFFAOYSA-N
XLogP4.82
TPSA98.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.82
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea?
The IUPAC name of 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea (CID 52943828) is 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea.
What is the SMILES notation for 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea?
The canonical SMILES for 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea is Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cnn(CC(F)(F)F)c4)c(Cl)c3)c21.
What is the InChIKey of 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea?
The InChIKey is NDKSGMZPQSPVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N7O2/c1-29-5-4-15-16(29)17(25-10-24-15)32-12-2-3-14(13(20)6-12)28-18(31)27-11-7-26-30(8-11)9-19(21,22)23/h2-8,10H,9H2,1H3,(H2,27,28,31).
What are the key properties of 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea?
1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea has a molecular weight of 465.82 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea is sourced from PubChem (CID 52943828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).