5-chloro-4-N-[4-[(cyclopropylsulfamoylamino)methyl]-2-methylphenyl]-2-N-(3,5-dimethyl-4-propoxyphenyl)pyrimidine-2,4-diamine

C26H33ClN6O3S — CID 67093608

IUPAC5-chloro-4-N-[4-[(cyclopropylsulfamoylamino)methyl]-2-methylphenyl]-2-N-(3,5-dimethyl-4-propoxyphenyl)pyrimidine-2,4-diamine
SMILESCCCOc1c(C)cc(Nc2ncc(Cl)c(Nc3ccc(CNS(=O)(=O)NC4CC4)cc3C)n2)cc1C
InChIInChI=1S/C26H33ClN6O3S/c1-5-10-36-24-17(3)12-21(13-18(24)4)30-26-28-15-22(27)25(32-26)31-23-9-6-19(11-16(23)2)14-29-37(34,35)33-20-7-8-20/h6,9,11-13,15,20,29,33H,5,7-8,10,14H2,1-4H3,(H2,28,30,31,32)
InChIKeyKVQPMTMUVBOZCN-UHFFFAOYSA-N
MW545.11 g/mol
LogP5.42
Rot. Bonds12

About 5-chloro-4-N-[4-[(cyclopropylsulfamoylamino)methyl]-2-methylphenyl]-2-N-(3,5-dimethyl-4-propoxyphenyl)pyrimidine-2,4-diamine

5-chloro-4-N-[4-[(cyclopropylsulfamoylamino)methyl]-2-methylphenyl]-2-N-(3,5-dimethyl-4-propoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 67093608) has the molecular formula C26H33ClN6O3S and a molecular weight of 545.11 g/mol. Its IUPAC name is 5-chloro-4-N-[4-[(cyclopropylsulfamoylamino)methyl]-2-methylphenyl]-2-N-(3,5-dimethyl-4-propoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-[4-[(cyclopropylsulfamoylamino)methyl]-2-methylphenyl]-2-N-(3,5-dimethyl-4-propoxyphenyl)pyrimidine-2,4-diamine
PubChem CID67093608
Molecular FormulaC26H33ClN6O3S
Molecular Weight545.11 g/mol
Exact Mass544.20
IUPAC Name5-chloro-4-N-[4-[(cyclopropylsulfamoylamino)methyl]-2-methylphenyl]-2-N-(3,5-dimethyl-4-propoxyphenyl)pyrimidine-2,4-diamine
SMILESCCCOc1c(C)cc(Nc2ncc(Cl)c(Nc3ccc(CNS(=O)(=O)NC4CC4)cc3C)n2)cc1C
InChIInChI=1S/C26H33ClN6O3S/c1-5-10-36-24-17(3)12-21(13-18(24)4)30-26-28-15-22(27)25(32-26)31-23-9-6-19(11-16(23)2)14-29-37(34,35)33-20-7-8-20/h6,9,11-13,15,20,29,33H,5,7-8,10,14H2,1-4H3,(H2,28,30,31,32)
InChIKeyKVQPMTMUVBOZCN-UHFFFAOYSA-N
XLogP5.42
TPSA117.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.11
LogP ≤ 55.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-2-(4-ethoxy-3,5-dimethylanilino)-4-[4-[(sulfamoylamino)methyl]anilino]pyrimidine
CID 67093726
5-chloro-4-N-[4-[(ethylsulfamoylamino)methyl]-2-methylphenyl]-2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 67093872
N-[4-[[5-chloro-2-(3-chloro-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide
CID 25073795
5-chloro-2-(3,4-dimethoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine
CID 25070986
N-[[4-[[2-(3-chloro-4-methoxy-5-methylanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
CID 67093777
N-[3-[[5-chloro-2-(4-methoxy-3,5-dimethylanilino)pyrimidin-4-yl]amino]-2-methylphenyl]cyclopropanesulfonamide
CID 25073489
N-[[4-[[2-(3,5-dichloro-4-methoxyanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
CID 67093890
5-chloro-2-(3,5-dichloro-4-methoxyanilino)-4-[2-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine
CID 67093956
2-(3-chloro-4-methoxy-5-methylanilino)-4-[2-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidine
CID 67093520
N-[4-[[2-(3,4-dimethoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide
CID 25073792
4-N-[3-[(ethylsulfamoylamino)methyl]phenyl]-5-fluoro-2-N-(4-methoxy-3,5-dimethylphenyl)pyrimidine-2,4-diamine
CID 67093783
4-[[5-chloro-4-[4-[(cyclopropylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 69263458

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-[4-[(cyclopropylsulfamoylamino)methyl]-2-methylphenyl]-2-N-(3,5-dimethyl-4-propoxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-[4-[(cyclopropylsulfamoylamino)methyl]-2-methylphenyl]-2-N-(3,5-dimethyl-4-propoxyphenyl)pyrimidine-2,4-diamine (CID 67093608) is 5-chloro-4-N-[4-[(cyclopropylsulfamoylamino)methyl]-2-methylphenyl]-2-N-(3,5-dimethyl-4-propoxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-[4-[(cyclopropylsulfamoylamino)methyl]-2-methylphenyl]-2-N-(3,5-dimethyl-4-propoxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-[4-[(cyclopropylsulfamoylamino)methyl]-2-methylphenyl]-2-N-(3,5-dimethyl-4-propoxyphenyl)pyrimidine-2,4-diamine is CCCOc1c(C)cc(Nc2ncc(Cl)c(Nc3ccc(CNS(=O)(=O)NC4CC4)cc3C)n2)cc1C.
What is the InChIKey of 5-chloro-4-N-[4-[(cyclopropylsulfamoylamino)methyl]-2-methylphenyl]-2-N-(3,5-dimethyl-4-propoxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is KVQPMTMUVBOZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN6O3S/c1-5-10-36-24-17(3)12-21(13-18(24)4)30-26-28-15-22(27)25(32-26)31-23-9-6-19(11-16(23)2)14-29-37(34,35)33-20-7-8-20/h6,9,11-13,15,20,29,33H,5,7-8,10,14H2,1-4H3,(H2,28,30,31,32).
What are the key properties of 5-chloro-4-N-[4-[(cyclopropylsulfamoylamino)methyl]-2-methylphenyl]-2-N-(3,5-dimethyl-4-propoxyphenyl)pyrimidine-2,4-diamine?
5-chloro-4-N-[4-[(cyclopropylsulfamoylamino)methyl]-2-methylphenyl]-2-N-(3,5-dimethyl-4-propoxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 545.11 g/mol, XLogP of 5.42, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-[4-[(cyclopropylsulfamoylamino)methyl]-2-methylphenyl]-2-N-(3,5-dimethyl-4-propoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 67093608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).