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

C26H26ClN7O4 — CID 155518221

IUPAC1-[4-[[5-chloro-4-(3,4-dimethoxyanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCOc1cc(NC(=O)NCc2cccnc2)ccc1Nc1ncc(Cl)c(Nc2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C26H26ClN7O4/c1-36-21-9-7-17(12-23(21)38-3)31-24-19(27)15-29-25(34-24)33-20-8-6-18(11-22(20)37-2)32-26(35)30-14-16-5-4-10-28-13-16/h4-13,15H,14H2,1-3H3,(H2,30,32,35)(H2,29,31,33,34)
InChIKeyNZLRNXBFWGHRGG-UHFFFAOYSA-N
MW535.99 g/mol
LogP5.36
Rot. Bonds10

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

1-[4-[[5-chloro-4-(3,4-dimethoxyanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 155518221) has the molecular formula C26H26ClN7O4 and a molecular weight of 535.99 g/mol. Its IUPAC name is 1-[4-[[5-chloro-4-(3,4-dimethoxyanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[[5-chloro-4-(3,4-dimethoxyanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID155518221
Molecular FormulaC26H26ClN7O4
Molecular Weight535.99 g/mol
Exact Mass535.17
IUPAC Name1-[4-[[5-chloro-4-(3,4-dimethoxyanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCOc1cc(NC(=O)NCc2cccnc2)ccc1Nc1ncc(Cl)c(Nc2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C26H26ClN7O4/c1-36-21-9-7-17(12-23(21)38-3)31-24-19(27)15-29-25(34-24)33-20-8-6-18(11-22(20)37-2)32-26(35)30-14-16-5-4-10-28-13-16/h4-13,15H,14H2,1-3H3,(H2,30,32,35)(H2,29,31,33,34)
InChIKeyNZLRNXBFWGHRGG-UHFFFAOYSA-N
XLogP5.36
TPSA131.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.99
LogP ≤ 55.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-chloro-4-(3,4-dimethoxyanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[[5-chloro-4-(3,4-dimethoxyanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea (CID 155518221) is 1-[4-[[5-chloro-4-(3,4-dimethoxyanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[[5-chloro-4-(3,4-dimethoxyanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[[5-chloro-4-(3,4-dimethoxyanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea is COc1cc(NC(=O)NCc2cccnc2)ccc1Nc1ncc(Cl)c(Nc2ccc(OC)c(OC)c2)n1.
What is the InChIKey of 1-[4-[[5-chloro-4-(3,4-dimethoxyanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is NZLRNXBFWGHRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN7O4/c1-36-21-9-7-17(12-23(21)38-3)31-24-19(27)15-29-25(34-24)33-20-8-6-18(11-22(20)37-2)32-26(35)30-14-16-5-4-10-28-13-16/h4-13,15H,14H2,1-3H3,(H2,30,32,35)(H2,29,31,33,34).
What are the key properties of 1-[4-[[5-chloro-4-(3,4-dimethoxyanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[[5-chloro-4-(3,4-dimethoxyanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 535.99 g/mol, XLogP of 5.36, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-chloro-4-(3,4-dimethoxyanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 155518221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).