methyl 4-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1-methylpyrrole-2-carboxylate

C27H27ClN6O4 — CID 25265404

IUPACmethyl 4-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1-methylpyrrole-2-carboxylate
SMILESCNC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(Cl)c(Nc4cc(C(=O)OC)n(C)c4)n3)cc2C)cc1
InChIInChI=1S/C27H27ClN6O4/c1-15-10-21(23(37-4)12-19(15)16-6-8-17(9-7-16)25(35)29-2)32-27-30-13-20(28)24(33-27)31-18-11-22(26(36)38-5)34(3)14-18/h6-14H,1-5H3,(H,29,35)(H2,30,31,32,33)
InChIKeyWWDGVGUIOGDADN-UHFFFAOYSA-N
MW535.00 g/mol
LogP5.09
Rot. Bonds8

About methyl 4-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1-methylpyrrole-2-carboxylate

methyl 4-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1-methylpyrrole-2-carboxylate (PubChem CID 25265404) has the molecular formula C27H27ClN6O4 and a molecular weight of 535.00 g/mol. Its IUPAC name is methyl 4-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1-methylpyrrole-2-carboxylate
PubChem CID25265404
Molecular FormulaC27H27ClN6O4
Molecular Weight535.00 g/mol
Exact Mass534.18
IUPAC Namemethyl 4-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1-methylpyrrole-2-carboxylate
SMILESCNC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(Cl)c(Nc4cc(C(=O)OC)n(C)c4)n3)cc2C)cc1
InChIInChI=1S/C27H27ClN6O4/c1-15-10-21(23(37-4)12-19(15)16-6-8-17(9-7-16)25(35)29-2)32-27-30-13-20(28)24(33-27)31-18-11-22(26(36)38-5)34(3)14-18/h6-14H,1-5H3,(H,29,35)(H2,30,31,32,33)
InChIKeyWWDGVGUIOGDADN-UHFFFAOYSA-N
XLogP5.09
TPSA119.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.00
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

1-[4-[4-[[5-chloro-4-(2-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]phenyl]ethanone
CID 143694729
4-[4-[[5-chloro-4-(2-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzamide
CID 143694634
5-chloro-2-N-[2-methoxy-5-methyl-4-[4-[1-(methylamino)but-1-enyl]phenyl]phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine
CID 143775037
4-N-[2-(1-aminoethenyl)-3-pyridinyl]-5-chloro-2-N-[2-methoxy-5-methyl-4-[4-[1-(methylamino)ethenyl]phenyl]phenyl]pyrimidine-2,4-diamine
CID 89203301
4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-hydroxypyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
CID 143775013
4-[4-[[5-chloro-4-[(4-ethyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propylphenyl]-N-methylbenzamide
CID 71028865
2-[[5-chloro-2-(2-methoxy-5-methyl-4-phenylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 59764481
methyl 1-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrole-2-carboxylate
CID 162658824
4-[4-[[4-amino-5-chloro-6-(2-methylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
CID 25254124
4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-N-methylbenzamide
CID 25264976
N-[4-[4-[[5-chloro-4-(2-morpholin-4-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]phenyl]propanamide
CID 25160284
2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide
CID 67468507

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1-methylpyrrole-2-carboxylate (CID 25265404) is methyl 4-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1-methylpyrrole-2-carboxylate is CNC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(Cl)c(Nc4cc(C(=O)OC)n(C)c4)n3)cc2C)cc1.
What is the InChIKey of methyl 4-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1-methylpyrrole-2-carboxylate?
The InChIKey is WWDGVGUIOGDADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O4/c1-15-10-21(23(37-4)12-19(15)16-6-8-17(9-7-16)25(35)29-2)32-27-30-13-20(28)24(33-27)31-18-11-22(26(36)38-5)34(3)14-18/h6-14H,1-5H3,(H,29,35)(H2,30,31,32,33).
What are the key properties of methyl 4-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1-methylpyrrole-2-carboxylate?
methyl 4-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1-methylpyrrole-2-carboxylate has a molecular weight of 535.00 g/mol, XLogP of 5.09, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 25265404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).