1-[2-chloro-4-[6-(methoxymethyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea

C23H19ClF3N5O3 — CID 52946085

IUPAC1-[2-chloro-4-[6-(methoxymethyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOCc1cc2ncnc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c(Cl)c3)c2n1C
InChIInChI=1S/C23H19ClF3N5O3/c1-32-15(11-34-2)9-19-20(32)21(29-12-28-19)35-16-6-7-18(17(24)10-16)31-22(33)30-14-5-3-4-13(8-14)23(25,26)27/h3-10,12H,11H2,1-2H3,(H2,30,31,33)
InChIKeyOGXAOOVPORQDLT-UHFFFAOYSA-N
MW505.88 g/mol
LogP6.22
Rot. Bonds6

About 1-[2-chloro-4-[6-(methoxymethyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[2-chloro-4-[6-(methoxymethyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 52946085) has the molecular formula C23H19ClF3N5O3 and a molecular weight of 505.88 g/mol. Its IUPAC name is 1-[2-chloro-4-[6-(methoxymethyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-chloro-4-[6-(methoxymethyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID52946085
Molecular FormulaC23H19ClF3N5O3
Molecular Weight505.88 g/mol
Exact Mass505.11
IUPAC Name1-[2-chloro-4-[6-(methoxymethyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOCc1cc2ncnc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c(Cl)c3)c2n1C
InChIInChI=1S/C23H19ClF3N5O3/c1-32-15(11-34-2)9-19-20(32)21(29-12-28-19)35-16-6-7-18(17(24)10-16)31-22(33)30-14-5-3-4-13(8-14)23(25,26)27/h3-10,12H,11H2,1-2H3,(H2,30,31,33)
InChIKeyOGXAOOVPORQDLT-UHFFFAOYSA-N
XLogP6.22
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.88
LogP ≤ 56.22
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-[6-(methoxymethyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-chloro-4-[6-(methoxymethyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 52946085) is 1-[2-chloro-4-[6-(methoxymethyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-chloro-4-[6-(methoxymethyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-chloro-4-[6-(methoxymethyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is COCc1cc2ncnc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c(Cl)c3)c2n1C.
What is the InChIKey of 1-[2-chloro-4-[6-(methoxymethyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is OGXAOOVPORQDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N5O3/c1-32-15(11-34-2)9-19-20(32)21(29-12-28-19)35-16-6-7-18(17(24)10-16)31-22(33)30-14-5-3-4-13(8-14)23(25,26)27/h3-10,12H,11H2,1-2H3,(H2,30,31,33).
What are the key properties of 1-[2-chloro-4-[6-(methoxymethyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-chloro-4-[6-(methoxymethyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 505.88 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[6-(methoxymethyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 52946085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).