N-[3-[2-[5-chloro-2-[2-methyl-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]ethyl]-2-pyridinyl]-N-methylmethanesulfonamide

C26H32ClN7O3S — CID 59606209

IUPACN-[3-[2-[5-chloro-2-[2-methyl-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]ethyl]-2-pyridinyl]-N-methylmethanesulfonamide
SMILESCc1ccc(C(=O)N2CCN(C)CC2)cc1Nc1ncc(Cl)c(CCc2cccnc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C26H32ClN7O3S/c1-18-7-8-20(25(35)34-14-12-32(2)13-15-34)16-23(18)31-26-29-17-21(27)22(30-26)10-9-19-6-5-11-28-24(19)33(3)38(4,36)37/h5-8,11,16-17H,9-10,12-15H2,1-4H3,(H,29,30,31)
InChIKeyIHRKESYXERTKIK-UHFFFAOYSA-N
MW558.11 g/mol
LogP3.15
Rot. Bonds8

About N-[3-[2-[5-chloro-2-[2-methyl-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]ethyl]-2-pyridinyl]-N-methylmethanesulfonamide

N-[3-[2-[5-chloro-2-[2-methyl-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]ethyl]-2-pyridinyl]-N-methylmethanesulfonamide (PubChem CID 59606209) has the molecular formula C26H32ClN7O3S and a molecular weight of 558.11 g/mol. Its IUPAC name is N-[3-[2-[5-chloro-2-[2-methyl-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]ethyl]-2-pyridinyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-[5-chloro-2-[2-methyl-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]ethyl]-2-pyridinyl]-N-methylmethanesulfonamide
PubChem CID59606209
Molecular FormulaC26H32ClN7O3S
Molecular Weight558.11 g/mol
Exact Mass557.20
IUPAC NameN-[3-[2-[5-chloro-2-[2-methyl-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]ethyl]-2-pyridinyl]-N-methylmethanesulfonamide
SMILESCc1ccc(C(=O)N2CCN(C)CC2)cc1Nc1ncc(Cl)c(CCc2cccnc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C26H32ClN7O3S/c1-18-7-8-20(25(35)34-14-12-32(2)13-15-34)16-23(18)31-26-29-17-21(27)22(30-26)10-9-19-6-5-11-28-24(19)33(3)38(4,36)37/h5-8,11,16-17H,9-10,12-15H2,1-4H3,(H,29,30,31)
InChIKeyIHRKESYXERTKIK-UHFFFAOYSA-N
XLogP3.15
TPSA111.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.11
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[5-chloro-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide
CID 59606302
N-[2-[2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide
CID 66711562
[2-(2-ethylanilino)pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 109253729
4-[[6-chloro-7-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide
CID 167506119
2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-cyclobutylbenzenesulfonamide
CID 59737708
N-[3-[[[5-chloro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
CID 168876484
3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-N,N,4-trimethylbenzamide
CID 51347224
N-[2-methyl-5-(4-methylpiperazine-1-carbonyl)phenyl]naphthalene-2-sulfonamide
CID 10320106
3-methoxy-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-prop-2-enoylpiperidin-4-yl)benzamide
CID 126514008
3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 58506313
2-[[5-chloro-2-[[5-(4-methylpiperazine-1-carbonyl)-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 58235938
(4-cyclopentylpiperazin-1-yl)-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methanone
CID 67214224

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[5-chloro-2-[2-methyl-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]ethyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-[2-[5-chloro-2-[2-methyl-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]ethyl]-2-pyridinyl]-N-methylmethanesulfonamide (CID 59606209) is N-[3-[2-[5-chloro-2-[2-methyl-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]ethyl]-2-pyridinyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-[2-[5-chloro-2-[2-methyl-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]ethyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[2-[5-chloro-2-[2-methyl-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]ethyl]-2-pyridinyl]-N-methylmethanesulfonamide is Cc1ccc(C(=O)N2CCN(C)CC2)cc1Nc1ncc(Cl)c(CCc2cccnc2N(C)S(C)(=O)=O)n1.
What is the InChIKey of N-[3-[2-[5-chloro-2-[2-methyl-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]ethyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The InChIKey is IHRKESYXERTKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN7O3S/c1-18-7-8-20(25(35)34-14-12-32(2)13-15-34)16-23(18)31-26-29-17-21(27)22(30-26)10-9-19-6-5-11-28-24(19)33(3)38(4,36)37/h5-8,11,16-17H,9-10,12-15H2,1-4H3,(H,29,30,31).
What are the key properties of N-[3-[2-[5-chloro-2-[2-methyl-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]ethyl]-2-pyridinyl]-N-methylmethanesulfonamide?
N-[3-[2-[5-chloro-2-[2-methyl-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]ethyl]-2-pyridinyl]-N-methylmethanesulfonamide has a molecular weight of 558.11 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[5-chloro-2-[2-methyl-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]ethyl]-2-pyridinyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 59606209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).