N-tert-butyl-3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-1,2-dihydropyrimidin-6-yl]amino]benzenesulfonamide

C27H39N7O2S — CID 163525997

IUPACN-tert-butyl-3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-1,2-dihydropyrimidin-6-yl]amino]benzenesulfonamide
SMILESCC1=C(Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)NC(Nc2ccc(CN3CCN(C)CC3)cc2)N=C1
InChIInChI=1S/C27H39N7O2S/c1-20-18-28-26(30-22-11-9-21(10-12-22)19-34-15-13-33(5)14-16-34)31-25(20)29-23-7-6-8-24(17-23)37(35,36)32-27(2,3)4/h6-12,17-18,26,29-32H,13-16,19H2,1-5H3
InChIKeyKQEITYBIVXNIKR-UHFFFAOYSA-N
MW525.72 g/mol
LogP3.22
Rot. Bonds8

About N-tert-butyl-3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-1,2-dihydropyrimidin-6-yl]amino]benzenesulfonamide

N-tert-butyl-3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-1,2-dihydropyrimidin-6-yl]amino]benzenesulfonamide (PubChem CID 163525997) has the molecular formula C27H39N7O2S and a molecular weight of 525.72 g/mol. Its IUPAC name is N-tert-butyl-3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-1,2-dihydropyrimidin-6-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-1,2-dihydropyrimidin-6-yl]amino]benzenesulfonamide
PubChem CID163525997
Molecular FormulaC27H39N7O2S
Molecular Weight525.72 g/mol
Exact Mass525.29
IUPAC NameN-tert-butyl-3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-1,2-dihydropyrimidin-6-yl]amino]benzenesulfonamide
SMILESCC1=C(Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)NC(Nc2ccc(CN3CCN(C)CC3)cc2)N=C1
InChIInChI=1S/C27H39N7O2S/c1-20-18-28-26(30-22-11-9-21(10-12-22)19-34-15-13-33(5)14-16-34)31-25(20)29-23-7-6-8-24(17-23)37(35,36)32-27(2,3)4/h6-12,17-18,26,29-32H,13-16,19H2,1-5H3
InChIKeyKQEITYBIVXNIKR-UHFFFAOYSA-N
XLogP3.22
TPSA101.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.72
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-tert-butyl-3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]-4,5-dihydropyrimidin-6-yl]amino]benzenesulfonamide
CID 163870349
N-tert-butyl-3-(4-methylpiperazine-1-carbonyl)benzenesulfonamide
CID 109064276
N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;methane
CID 158970166
N-tert-butyl-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 8641874
N-tert-butyl-3-[[2-[[6-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide
CID 168870901
N-tert-butyl-3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]-4-methylbenzenesulfonamide
CID 31279901
N-tert-butyl-3-[[5-cyano-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 134130282
N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;molecular hydrogen
CID 163298223
N-tert-butyl-3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide
CID 55474602
N-(2,2-dimethylpropyl)-4-[(4-methylpiperazin-1-yl)methyl]aniline
CID 112721064
6-tert-butyl-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-1,2,4-triazin-5-one
CID 136779382
N-tert-butyl-3-[[5-methyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 44815909

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-1,2-dihydropyrimidin-6-yl]amino]benzenesulfonamide?
The IUPAC name of N-tert-butyl-3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-1,2-dihydropyrimidin-6-yl]amino]benzenesulfonamide (CID 163525997) is N-tert-butyl-3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-1,2-dihydropyrimidin-6-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-1,2-dihydropyrimidin-6-yl]amino]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-1,2-dihydropyrimidin-6-yl]amino]benzenesulfonamide is CC1=C(Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)NC(Nc2ccc(CN3CCN(C)CC3)cc2)N=C1.
What is the InChIKey of N-tert-butyl-3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-1,2-dihydropyrimidin-6-yl]amino]benzenesulfonamide?
The InChIKey is KQEITYBIVXNIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N7O2S/c1-20-18-28-26(30-22-11-9-21(10-12-22)19-34-15-13-33(5)14-16-34)31-25(20)29-23-7-6-8-24(17-23)37(35,36)32-27(2,3)4/h6-12,17-18,26,29-32H,13-16,19H2,1-5H3.
What are the key properties of N-tert-butyl-3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-1,2-dihydropyrimidin-6-yl]amino]benzenesulfonamide?
N-tert-butyl-3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-1,2-dihydropyrimidin-6-yl]amino]benzenesulfonamide has a molecular weight of 525.72 g/mol, XLogP of 3.22, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-1,2-dihydropyrimidin-6-yl]amino]benzenesulfonamide is sourced from PubChem (CID 163525997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).