1-[4-[[5-chloro-4-(4-methylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea

C25H24ClN7O2 — CID 155529028

IUPAC1-[4-[[5-chloro-4-(4-methylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCOc1cc(NC(=O)NCc2cccnc2)ccc1Nc1ncc(Cl)c(Nc2ccc(C)cc2)n1
InChIInChI=1S/C25H24ClN7O2/c1-16-5-7-18(8-6-16)30-23-20(26)15-28-24(33-23)32-21-10-9-19(12-22(21)35-2)31-25(34)29-14-17-4-3-11-27-13-17/h3-13,15H,14H2,1-2H3,(H2,29,31,34)(H2,28,30,32,33)
InChIKeyZHJQPMNFQJSGRY-UHFFFAOYSA-N
MW489.97 g/mol
LogP5.65
Rot. Bonds8

About 1-[4-[[5-chloro-4-(4-methylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[[5-chloro-4-(4-methylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 155529028) has the molecular formula C25H24ClN7O2 and a molecular weight of 489.97 g/mol. Its IUPAC name is 1-[4-[[5-chloro-4-(4-methylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[[5-chloro-4-(4-methylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID155529028
Molecular FormulaC25H24ClN7O2
Molecular Weight489.97 g/mol
Exact Mass489.17
IUPAC Name1-[4-[[5-chloro-4-(4-methylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCOc1cc(NC(=O)NCc2cccnc2)ccc1Nc1ncc(Cl)c(Nc2ccc(C)cc2)n1
InChIInChI=1S/C25H24ClN7O2/c1-16-5-7-18(8-6-16)30-23-20(26)15-28-24(33-23)32-21-10-9-19(12-22(21)35-2)31-25(34)29-14-17-4-3-11-27-13-17/h3-13,15H,14H2,1-2H3,(H2,29,31,34)(H2,28,30,32,33)
InChIKeyZHJQPMNFQJSGRY-UHFFFAOYSA-N
XLogP5.65
TPSA113.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.97
LogP ≤ 55.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[5-chloro-4-(4-methylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea with MolForge

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Related Compounds

1-[4-[[5-chloro-4-(3-methoxy-2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[(3-methoxyphenyl)methyl]urea
CID 175064208
1-(2-methoxy-5-methylphenyl)-3-(pyridin-3-ylmethyl)urea
CID 3797502
6-N-(3-chloro-4-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)pyridine-2,6-dicarboxamide
CID 109098282
1-[(4-methylphenyl)methyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]urea
CID 156825214
2-(4-chloro-2-methoxy-5-methylanilino)-6-methyl-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide
CID 109330092
N-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide
CID 108963572
1-(5-bromo-2-methoxyphenyl)-3-(pyridin-3-ylmethyl)urea
CID 47326377
1-[4-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 141445239
4-(4-chloro-2-methoxy-5-methylanilino)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 109213087
N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-(dimethylamino)acetamide
CID 145195384
1-[4-[[5-chloro-4-(3-methoxy-2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 175062394
2-[[5-chloro-2-[4-[4-[(2-formylprop-2-enylamino)methyl]anilino]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 129257188

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-chloro-4-(4-methylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[[5-chloro-4-(4-methylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea (CID 155529028) is 1-[4-[[5-chloro-4-(4-methylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[[5-chloro-4-(4-methylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[[5-chloro-4-(4-methylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea is COc1cc(NC(=O)NCc2cccnc2)ccc1Nc1ncc(Cl)c(Nc2ccc(C)cc2)n1.
What is the InChIKey of 1-[4-[[5-chloro-4-(4-methylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is ZHJQPMNFQJSGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN7O2/c1-16-5-7-18(8-6-16)30-23-20(26)15-28-24(33-23)32-21-10-9-19(12-22(21)35-2)31-25(34)29-14-17-4-3-11-27-13-17/h3-13,15H,14H2,1-2H3,(H2,29,31,34)(H2,28,30,32,33).
What are the key properties of 1-[4-[[5-chloro-4-(4-methylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[[5-chloro-4-(4-methylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 489.97 g/mol, XLogP of 5.65, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-chloro-4-(4-methylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 155529028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).