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

C22H17ClF3N5O3 — CID 52949960

IUPAC1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2ccc(Oc3ncnc4ccn(C)c34)cc2Cl)cc1C(F)(F)F
InChIInChI=1S/C22H17ClF3N5O3/c1-31-8-7-17-19(31)20(28-11-27-17)34-13-4-5-16(15(23)10-13)30-21(32)29-12-3-6-18(33-2)14(9-12)22(24,25)26/h3-11H,1-2H3,(H2,29,30,32)
InChIKeyUJGMGCAPRZKCKG-UHFFFAOYSA-N
MW491.86 g/mol
LogP6.09
Rot. Bonds5

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

1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea (PubChem CID 52949960) has the molecular formula C22H17ClF3N5O3 and a molecular weight of 491.86 g/mol. Its IUPAC name is 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea
PubChem CID52949960
Molecular FormulaC22H17ClF3N5O3
Molecular Weight491.86 g/mol
Exact Mass491.10
IUPAC Name1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2ccc(Oc3ncnc4ccn(C)c34)cc2Cl)cc1C(F)(F)F
InChIInChI=1S/C22H17ClF3N5O3/c1-31-8-7-17-19(31)20(28-11-27-17)34-13-4-5-16(15(23)10-13)30-21(32)29-12-3-6-18(33-2)14(9-12)22(24,25)26/h3-11H,1-2H3,(H2,29,30,32)
InChIKeyUJGMGCAPRZKCKG-UHFFFAOYSA-N
XLogP6.09
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.86
LogP ≤ 56.09
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-[4-methoxy-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea (CID 52949960) is 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea is COc1ccc(NC(=O)Nc2ccc(Oc3ncnc4ccn(C)c34)cc2Cl)cc1C(F)(F)F.
What is the InChIKey of 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea?
The InChIKey is UJGMGCAPRZKCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N5O3/c1-31-8-7-17-19(31)20(28-11-27-17)34-13-4-5-16(15(23)10-13)30-21(32)29-12-3-6-18(33-2)14(9-12)22(24,25)26/h3-11H,1-2H3,(H2,29,30,32).
What are the key properties of 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea?
1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea has a molecular weight of 491.86 g/mol, XLogP of 6.09, 5 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-[4-methoxy-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 52949960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).