N-[4-[4-[[5-chloro-4-(2-morpholin-4-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]phenyl]propanamide

C31H33ClN6O5S — CID 25160284

IUPACN-[4-[4-[[5-chloro-4-(2-morpholin-4-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(-c2cc(OC)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N4CCOCC4)n3)cc2C)cc1
InChIInChI=1S/C31H33ClN6O5S/c1-4-29(39)34-22-11-9-21(10-12-22)23-18-27(42-3)26(17-20(23)2)36-31-33-19-24(32)30(37-31)35-25-7-5-6-8-28(25)44(40,41)38-13-15-43-16-14-38/h5-12,17-19H,4,13-16H2,1-3H3,(H,34,39)(H2,33,35,36,37)
InChIKeyWEQYKWAQDMFACN-UHFFFAOYSA-N
MW637.16 g/mol
LogP5.97
Rot. Bonds10

About N-[4-[4-[[5-chloro-4-(2-morpholin-4-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]phenyl]propanamide

N-[4-[4-[[5-chloro-4-(2-morpholin-4-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]phenyl]propanamide (PubChem CID 25160284) has the molecular formula C31H33ClN6O5S and a molecular weight of 637.16 g/mol. Its IUPAC name is N-[4-[4-[[5-chloro-4-(2-morpholin-4-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[4-[[5-chloro-4-(2-morpholin-4-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]phenyl]propanamide
PubChem CID25160284
Molecular FormulaC31H33ClN6O5S
Molecular Weight637.16 g/mol
Exact Mass636.19
IUPAC NameN-[4-[4-[[5-chloro-4-(2-morpholin-4-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(-c2cc(OC)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N4CCOCC4)n3)cc2C)cc1
InChIInChI=1S/C31H33ClN6O5S/c1-4-29(39)34-22-11-9-21(10-12-22)23-18-27(42-3)26(17-20(23)2)36-31-33-19-24(32)30(37-31)35-25-7-5-6-8-28(25)44(40,41)38-13-15-43-16-14-38/h5-12,17-19H,4,13-16H2,1-3H3,(H,34,39)(H2,33,35,36,37)
InChIKeyWEQYKWAQDMFACN-UHFFFAOYSA-N
XLogP5.97
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.16
LogP ≤ 55.97
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
2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-ethyl-N-methylbenzenesulfonamide
CID 11656686
N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-(diethylamino)acetamide
CID 145195406
N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-morpholin-4-ylacetamide
CID 118722223
5-chloro-2-N-[2-methoxy-5-methyl-4-(1-propylpiperidin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 168750498
N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-(dimethylamino)acetamide
CID 145195384
2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-phenylacetamide
CID 134449957
N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]propanamide
CID 155547167
2-[[5-chloro-2-(2-methoxy-5-methyl-4-phenylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 59764481
1-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-5,6-dihydro-1,2,4-triazin-1-yl]-2-hydroxyethanone
CID 134219650
2-[8-[[5-chloro-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]sulfonylanilino]pyrimidin-2-yl]amino]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide
CID 67263823

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[5-chloro-4-(2-morpholin-4-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]phenyl]propanamide?
The IUPAC name of N-[4-[4-[[5-chloro-4-(2-morpholin-4-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]phenyl]propanamide (CID 25160284) is N-[4-[4-[[5-chloro-4-(2-morpholin-4-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]phenyl]propanamide.
What is the SMILES notation for N-[4-[4-[[5-chloro-4-(2-morpholin-4-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]phenyl]propanamide?
The canonical SMILES for N-[4-[4-[[5-chloro-4-(2-morpholin-4-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]phenyl]propanamide is CCC(=O)Nc1ccc(-c2cc(OC)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N4CCOCC4)n3)cc2C)cc1.
What is the InChIKey of N-[4-[4-[[5-chloro-4-(2-morpholin-4-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]phenyl]propanamide?
The InChIKey is WEQYKWAQDMFACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN6O5S/c1-4-29(39)34-22-11-9-21(10-12-22)23-18-27(42-3)26(17-20(23)2)36-31-33-19-24(32)30(37-31)35-25-7-5-6-8-28(25)44(40,41)38-13-15-43-16-14-38/h5-12,17-19H,4,13-16H2,1-3H3,(H,34,39)(H2,33,35,36,37).
What are the key properties of N-[4-[4-[[5-chloro-4-(2-morpholin-4-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]phenyl]propanamide?
N-[4-[4-[[5-chloro-4-(2-morpholin-4-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]phenyl]propanamide has a molecular weight of 637.16 g/mol, XLogP of 5.97, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[5-chloro-4-(2-morpholin-4-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]phenyl]propanamide is sourced from PubChem (CID 25160284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).