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

C27H29ClN8O4S — CID 155542282

IUPAC1-[4-[[5-chloro-4-[3-(propan-2-ylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCOc1cc(NC(=O)NCc2cccnc2)ccc1Nc1ncc(Cl)c(Nc2cccc(S(=O)(=O)NC(C)C)c2)n1
InChIInChI=1S/C27H29ClN8O4S/c1-17(2)36-41(38,39)21-8-4-7-19(12-21)32-25-22(28)16-30-26(35-25)34-23-10-9-20(13-24(23)40-3)33-27(37)31-15-18-6-5-11-29-14-18/h4-14,16-17,36H,15H2,1-3H3,(H2,31,33,37)(H2,30,32,34,35)
InChIKeyJWQOGDHCQLIRLN-UHFFFAOYSA-N
MW597.10 g/mol
LogP5.03
Rot. Bonds11

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

1-[4-[[5-chloro-4-[3-(propan-2-ylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 155542282) has the molecular formula C27H29ClN8O4S and a molecular weight of 597.10 g/mol. Its IUPAC name is 1-[4-[[5-chloro-4-[3-(propan-2-ylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[[5-chloro-4-[3-(propan-2-ylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID155542282
Molecular FormulaC27H29ClN8O4S
Molecular Weight597.10 g/mol
Exact Mass596.17
IUPAC Name1-[4-[[5-chloro-4-[3-(propan-2-ylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCOc1cc(NC(=O)NCc2cccnc2)ccc1Nc1ncc(Cl)c(Nc2cccc(S(=O)(=O)NC(C)C)c2)n1
InChIInChI=1S/C27H29ClN8O4S/c1-17(2)36-41(38,39)21-8-4-7-19(12-21)32-25-22(28)16-30-26(35-25)34-23-10-9-20(13-24(23)40-3)33-27(37)31-15-18-6-5-11-29-14-18/h4-14,16-17,36H,15H2,1-3H3,(H2,31,33,37)(H2,30,32,34,35)
InChIKeyJWQOGDHCQLIRLN-UHFFFAOYSA-N
XLogP5.03
TPSA159.26 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.10
LogP ≤ 55.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-chloro-4-[3-(propan-2-ylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[[5-chloro-4-[3-(propan-2-ylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea (CID 155542282) is 1-[4-[[5-chloro-4-[3-(propan-2-ylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[[5-chloro-4-[3-(propan-2-ylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[[5-chloro-4-[3-(propan-2-ylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea is COc1cc(NC(=O)NCc2cccnc2)ccc1Nc1ncc(Cl)c(Nc2cccc(S(=O)(=O)NC(C)C)c2)n1.
What is the InChIKey of 1-[4-[[5-chloro-4-[3-(propan-2-ylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is JWQOGDHCQLIRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN8O4S/c1-17(2)36-41(38,39)21-8-4-7-19(12-21)32-25-22(28)16-30-26(35-25)34-23-10-9-20(13-24(23)40-3)33-27(37)31-15-18-6-5-11-29-14-18/h4-14,16-17,36H,15H2,1-3H3,(H2,31,33,37)(H2,30,32,34,35).
What are the key properties of 1-[4-[[5-chloro-4-[3-(propan-2-ylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[[5-chloro-4-[3-(propan-2-ylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 597.10 g/mol, XLogP of 5.03, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-chloro-4-[3-(propan-2-ylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 155542282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).