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

C20H14ClF3N6O2 — CID 52948666

IUPAC1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea
SMILESCn1ccc2ncnc(Oc3ccc(NC(=O)Nc4ccnc(C(F)(F)F)c4)c(Cl)c3)c21
InChIInChI=1S/C20H14ClF3N6O2/c1-30-7-5-15-17(30)18(27-10-26-15)32-12-2-3-14(13(21)9-12)29-19(31)28-11-4-6-25-16(8-11)20(22,23)24/h2-10H,1H3,(H2,25,28,29,31)
InChIKeyCYGVOJDKMSFPSA-UHFFFAOYSA-N
MW462.82 g/mol
LogP5.47
Rot. Bonds4

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

1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea (PubChem CID 52948666) has the molecular formula C20H14ClF3N6O2 and a molecular weight of 462.82 g/mol. Its IUPAC name is 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea
PubChem CID52948666
Molecular FormulaC20H14ClF3N6O2
Molecular Weight462.82 g/mol
Exact Mass462.08
IUPAC Name1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea
SMILESCn1ccc2ncnc(Oc3ccc(NC(=O)Nc4ccnc(C(F)(F)F)c4)c(Cl)c3)c21
InChIInChI=1S/C20H14ClF3N6O2/c1-30-7-5-15-17(30)18(27-10-26-15)32-12-2-3-14(13(21)9-12)29-19(31)28-11-4-6-25-16(8-11)20(22,23)24/h2-10H,1H3,(H2,25,28,29,31)
InChIKeyCYGVOJDKMSFPSA-UHFFFAOYSA-N
XLogP5.47
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.82
LogP ≤ 55.47
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-[2-(trifluoromethyl)-4-pyridinyl]urea?
The IUPAC name of 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea (CID 52948666) is 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea.
What is the SMILES notation for 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea?
The canonical SMILES for 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea is Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4ccnc(C(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-[2-(trifluoromethyl)-4-pyridinyl]urea?
The InChIKey is CYGVOJDKMSFPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N6O2/c1-30-7-5-15-17(30)18(27-10-26-15)32-12-2-3-14(13(21)9-12)29-19(31)28-11-4-6-25-16(8-11)20(22,23)24/h2-10H,1H3,(H2,25,28,29,31).
What are the key properties of 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea?
1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea has a molecular weight of 462.82 g/mol, XLogP of 5.47, 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-[2-(trifluoromethyl)-4-pyridinyl]urea is sourced from PubChem (CID 52948666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).