5-bromo-2-N-[1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C26H29BrN6O3S — CID 172622510

IUPAC5-bromo-2-N-[1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)ncn3CC2CCOCC2)ncc1Br
InChIInChI=1S/C26H29BrN6O3S/c1-17(2)37(34,35)24-6-4-3-5-21(24)31-25-20(27)14-28-26(32-25)30-19-7-8-23-22(13-19)29-16-33(23)15-18-9-11-36-12-10-18/h3-8,13-14,16-18H,9-12,15H2,1-2H3,(H2,28,30,31,32)
InChIKeyRWUSQTFDHTYXCV-UHFFFAOYSA-N
MW585.53 g/mol
LogP5.68
Rot. Bonds8

About 5-bromo-2-N-[1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-bromo-2-N-[1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 172622510) has the molecular formula C26H29BrN6O3S and a molecular weight of 585.53 g/mol. Its IUPAC name is 5-bromo-2-N-[1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N-[1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID172622510
Molecular FormulaC26H29BrN6O3S
Molecular Weight585.53 g/mol
Exact Mass584.12
IUPAC Name5-bromo-2-N-[1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)ncn3CC2CCOCC2)ncc1Br
InChIInChI=1S/C26H29BrN6O3S/c1-17(2)37(34,35)24-6-4-3-5-21(24)31-25-20(27)14-28-26(32-25)30-19-7-8-23-22(13-19)29-16-33(23)15-18-9-11-36-12-10-18/h3-8,13-14,16-18H,9-12,15H2,1-2H3,(H2,28,30,31,32)
InChIKeyRWUSQTFDHTYXCV-UHFFFAOYSA-N
XLogP5.68
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.53
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

5-bromo-2-N-[4-(oxan-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 172622600
7-[[5-bromo-4-(2-cyclopropylsulfonylanilino)pyrimidin-2-yl]amino]-4-methyl-1,4-benzoxazin-3-one
CID 172622670
N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-morpholin-4-ylacetamide
CID 118722223
2-[[5-bromo-2-(2,5-diethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide
CID 59737671
6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
CID 170647953
2-N-(4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 134256328
4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]benzoic acid
CID 155549635
1-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]cyclopropane-1-carboxamide
CID 118722215
5-bromo-4-N-(2-butylsulfonylphenyl)-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 58235779
N'-hydroxy-N-[4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]octanediamide
CID 164622765
N-[4-[[5-bromo-4-(2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 10029643
5-chloro-2-N-(2,5-dimethylpyrazol-3-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 58235543

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-[1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N-[1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 172622510) is 5-bromo-2-N-[1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N-[1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N-[1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)ncn3CC2CCOCC2)ncc1Br.
What is the InChIKey of 5-bromo-2-N-[1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is RWUSQTFDHTYXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN6O3S/c1-17(2)37(34,35)24-6-4-3-5-21(24)31-25-20(27)14-28-26(32-25)30-19-7-8-23-22(13-19)29-16-33(23)15-18-9-11-36-12-10-18/h3-8,13-14,16-18H,9-12,15H2,1-2H3,(H2,28,30,31,32).
What are the key properties of 5-bromo-2-N-[1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-bromo-2-N-[1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 585.53 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N-[1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 172622510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).