N-[4-[3,5-dichloro-4-(4-methylpiperazin-1-yl)phenoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

C27H29Cl2N7O3S — CID 163247498

IUPACN-[4-[3,5-dichloro-4-(4-methylpiperazin-1-yl)phenoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
SMILESCc1cccc(C)c1-c1cc(Oc2cc(Cl)c(N3CCN(C)CC3)c(Cl)c2)nc(NS(=O)(=O)c2cnn(C)c2)n1
InChIInChI=1S/C27H29Cl2N7O3S/c1-17-6-5-7-18(2)25(17)23-14-24(32-27(31-23)33-40(37,38)20-15-30-35(4)16-20)39-19-12-21(28)26(22(29)13-19)36-10-8-34(3)9-11-36/h5-7,12-16H,8-11H2,1-4H3,(H,31,32,33)
InChIKeyIYXPQZFKOPAOOY-UHFFFAOYSA-N
MW602.55 g/mol
LogP5.15
Rot. Bonds7

About N-[4-[3,5-dichloro-4-(4-methylpiperazin-1-yl)phenoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

N-[4-[3,5-dichloro-4-(4-methylpiperazin-1-yl)phenoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (PubChem CID 163247498) has the molecular formula C27H29Cl2N7O3S and a molecular weight of 602.55 g/mol. Its IUPAC name is N-[4-[3,5-dichloro-4-(4-methylpiperazin-1-yl)phenoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-[3,5-dichloro-4-(4-methylpiperazin-1-yl)phenoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
PubChem CID163247498
Molecular FormulaC27H29Cl2N7O3S
Molecular Weight602.55 g/mol
Exact Mass601.14
IUPAC NameN-[4-[3,5-dichloro-4-(4-methylpiperazin-1-yl)phenoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
SMILESCc1cccc(C)c1-c1cc(Oc2cc(Cl)c(N3CCN(C)CC3)c(Cl)c2)nc(NS(=O)(=O)c2cnn(C)c2)n1
InChIInChI=1S/C27H29Cl2N7O3S/c1-17-6-5-7-18(2)25(17)23-14-24(32-27(31-23)33-40(37,38)20-15-30-35(4)16-20)39-19-12-21(28)26(22(29)13-19)36-10-8-34(3)9-11-36/h5-7,12-16H,8-11H2,1-4H3,(H,31,32,33)
InChIKeyIYXPQZFKOPAOOY-UHFFFAOYSA-N
XLogP5.15
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.55
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-[(6-chloro-3-pyridinyl)oxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163247179
N-[4-(2,6-dimethylphenyl)-6-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163248130
4-[3-chloro-5-methyl-4-(4-methylpiperazin-1-yl)phenoxy]-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
CID 167004978
N-[4-(2,6-dimethylphenyl)-6-(4-dimethylphosphorylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163248104
N-[4-[4-[2-(dimethylamino)ethyl]phenoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163247164
N-[4-cyclohexyloxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170392599
N-[4-(4-cyano-2,6-dimethylphenoxy)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163246929
N-[4-(2,6-dimethylphenyl)-6-[4-(4-hydroxypiperidine-1-carbonyl)phenoxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170394170
N-[4-[1-[(2-chlorophenyl)methyl]azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170393665
N-[4-(2,6-dimethylphenyl)-6-[4-(2,5-dimethylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170413061
N-[4-(2,6-dimethylphenyl)-6-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163247566
N-[4-(2,6-dimethylphenyl)-6-(2-piperidin-4-ylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170394103

Frequently Asked Questions

What is the IUPAC name of N-[4-[3,5-dichloro-4-(4-methylpiperazin-1-yl)phenoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[4-[3,5-dichloro-4-(4-methylpiperazin-1-yl)phenoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (CID 163247498) is N-[4-[3,5-dichloro-4-(4-methylpiperazin-1-yl)phenoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[4-[3,5-dichloro-4-(4-methylpiperazin-1-yl)phenoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[4-[3,5-dichloro-4-(4-methylpiperazin-1-yl)phenoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is Cc1cccc(C)c1-c1cc(Oc2cc(Cl)c(N3CCN(C)CC3)c(Cl)c2)nc(NS(=O)(=O)c2cnn(C)c2)n1.
What is the InChIKey of N-[4-[3,5-dichloro-4-(4-methylpiperazin-1-yl)phenoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is IYXPQZFKOPAOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N7O3S/c1-17-6-5-7-18(2)25(17)23-14-24(32-27(31-23)33-40(37,38)20-15-30-35(4)16-20)39-19-12-21(28)26(22(29)13-19)36-10-8-34(3)9-11-36/h5-7,12-16H,8-11H2,1-4H3,(H,31,32,33).
What are the key properties of N-[4-[3,5-dichloro-4-(4-methylpiperazin-1-yl)phenoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
N-[4-[3,5-dichloro-4-(4-methylpiperazin-1-yl)phenoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 602.55 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3,5-dichloro-4-(4-methylpiperazin-1-yl)phenoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 163247498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).