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

C27H28ClN7O4S — CID 155533444

IUPAC1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCOc1cc(NC(=O)NCc2cccnc2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C27H28ClN7O4S/c1-17(2)40(37,38)24-9-5-4-8-22(24)33-25-20(28)16-30-26(35-25)34-21-11-10-19(13-23(21)39-3)32-27(36)31-15-18-7-6-12-29-14-18/h4-14,16-17H,15H2,1-3H3,(H2,31,32,36)(H2,30,33,34,35)
InChIKeyGEJUJGOMFHFCIO-UHFFFAOYSA-N
MW582.09 g/mol
LogP5.52
Rot. Bonds10

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

1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 155533444) has the molecular formula C27H28ClN7O4S and a molecular weight of 582.09 g/mol. Its IUPAC name is 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID155533444
Molecular FormulaC27H28ClN7O4S
Molecular Weight582.09 g/mol
Exact Mass581.16
IUPAC Name1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCOc1cc(NC(=O)NCc2cccnc2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C27H28ClN7O4S/c1-17(2)40(37,38)24-9-5-4-8-22(24)33-25-20(28)16-30-26(35-25)34-21-11-10-19(13-23(21)39-3)32-27(36)31-15-18-7-6-12-29-14-18/h4-14,16-17H,15H2,1-3H3,(H2,31,32,36)(H2,30,33,34,35)
InChIKeyGEJUJGOMFHFCIO-UHFFFAOYSA-N
XLogP5.52
TPSA147.23 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.09
LogP ≤ 55.52
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-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea (CID 155533444) is 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea is COc1cc(NC(=O)NCc2cccnc2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is GEJUJGOMFHFCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN7O4S/c1-17(2)40(37,38)24-9-5-4-8-22(24)33-25-20(28)16-30-26(35-25)34-21-11-10-19(13-23(21)39-3)32-27(36)31-15-18-7-6-12-29-14-18/h4-14,16-17H,15H2,1-3H3,(H2,31,32,36)(H2,30,33,34,35).
What are the key properties of 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 582.09 g/mol, XLogP of 5.52, 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-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 155533444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).