1-[2-chloro-4-[(5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-3-(1-methylpiperidin-3-yl)urea

C20H25ClN6O2 — CID 71013862

IUPAC1-[2-chloro-4-[(5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-3-(1-methylpiperidin-3-yl)urea
SMILESCN1CCCC(NC(=O)Nc2ccc(Oc3ncnc4c3N(C)CC4)cc2Cl)C1
InChIInChI=1S/C20H25ClN6O2/c1-26-8-3-4-13(11-26)24-20(28)25-16-6-5-14(10-15(16)21)29-19-18-17(22-12-23-19)7-9-27(18)2/h5-6,10,12-13H,3-4,7-9,11H2,1-2H3,(H2,24,25,28)
InChIKeyXZPAJEJEJXKEIU-UHFFFAOYSA-N
MW416.91 g/mol
LogP3.13
Rot. Bonds4

About 1-[2-chloro-4-[(5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-3-(1-methylpiperidin-3-yl)urea

1-[2-chloro-4-[(5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-3-(1-methylpiperidin-3-yl)urea (PubChem CID 71013862) has the molecular formula C20H25ClN6O2 and a molecular weight of 416.91 g/mol. Its IUPAC name is 1-[2-chloro-4-[(5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-3-(1-methylpiperidin-3-yl)urea.

Molecular Properties

Compound Name1-[2-chloro-4-[(5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-3-(1-methylpiperidin-3-yl)urea
PubChem CID71013862
Molecular FormulaC20H25ClN6O2
Molecular Weight416.91 g/mol
Exact Mass416.17
IUPAC Name1-[2-chloro-4-[(5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-3-(1-methylpiperidin-3-yl)urea
SMILESCN1CCCC(NC(=O)Nc2ccc(Oc3ncnc4c3N(C)CC4)cc2Cl)C1
InChIInChI=1S/C20H25ClN6O2/c1-26-8-3-4-13(11-26)24-20(28)25-16-6-5-14(10-15(16)21)29-19-18-17(22-12-23-19)7-9-27(18)2/h5-6,10,12-13H,3-4,7-9,11H2,1-2H3,(H2,24,25,28)
InChIKeyXZPAJEJEJXKEIU-UHFFFAOYSA-N
XLogP3.13
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-{2-Chloro-4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}-3-[4-(trifluoromethyl)pyridin-2-yl]urea
CID 11990802
1-(2-chloro-4-(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yloxy)phenyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 15949611
1-(4-(6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yloxy)-2-chlorophenyl)-3-(2-(dimethylamino)ethyl)urea
CID 44511674
1-(4-(6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yloxy)-2-chlorophenyl)-3-(4-(pyrrolidin-1-yl)butyl)urea
CID 44511676
N-(2-chloro-4-{[5-(2-methoxyethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy}phenyl)-N'-[3-(trifluoromethyl)phenyl]urea
CID 52941234
N-{2-chloro-4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}-N'-pyridin-4-ylurea
CID 52943750
N-(1-tert-butyl-1H-pyrazol-4-yl)-N'-{2-chloro-4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}urea
CID 52943829
N-(2-chlorophenyl)-N'-{4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}urea
CID 52944104
N-{2-chloro-4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}-N'-pyridin-3-ylurea
CID 52944922
N-(4-chlorophenyl)-N'-{4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}urea
CID 52945251
1-(2-Chloro-4-{[6-(methoxymethyl)-5-methyl-5H-pyrrolo [3,2-d]pyrimidin-4-yl]oxy}phenyl)-3-[3-(trifluoromethyl)phenyl]-urea
CID 52946085
N-{2-chloro-4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}-N'-pyridin-2-ylurea
CID 52946141

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[(5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-3-(1-methylpiperidin-3-yl)urea?
The IUPAC name of 1-[2-chloro-4-[(5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-3-(1-methylpiperidin-3-yl)urea (CID 71013862) is 1-[2-chloro-4-[(5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-3-(1-methylpiperidin-3-yl)urea.
What is the SMILES notation for 1-[2-chloro-4-[(5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-3-(1-methylpiperidin-3-yl)urea?
The canonical SMILES for 1-[2-chloro-4-[(5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-3-(1-methylpiperidin-3-yl)urea is CN1CCCC(NC(=O)Nc2ccc(Oc3ncnc4c3N(C)CC4)cc2Cl)C1.
What is the InChIKey of 1-[2-chloro-4-[(5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-3-(1-methylpiperidin-3-yl)urea?
The InChIKey is XZPAJEJEJXKEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6O2/c1-26-8-3-4-13(11-26)24-20(28)25-16-6-5-14(10-15(16)21)29-19-18-17(22-12-23-19)7-9-27(18)2/h5-6,10,12-13H,3-4,7-9,11H2,1-2H3,(H2,24,25,28).
What are the key properties of 1-[2-chloro-4-[(5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-3-(1-methylpiperidin-3-yl)urea?
1-[2-chloro-4-[(5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-3-(1-methylpiperidin-3-yl)urea has a molecular weight of 416.91 g/mol, XLogP of 3.13, 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-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-3-(1-methylpiperidin-3-yl)urea is sourced from PubChem (CID 71013862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).