2-(2-methoxy-4-piperazin-1-ylanilino)-4-[2-[(sulfinatoamino)methyl]anilino]-5-(trifluoromethyl)pyrimidine

C23H25F3N7O3S- — CID 170310251

IUPAC2-(2-methoxy-4-piperazin-1-ylanilino)-4-[2-[(sulfinatoamino)methyl]anilino]-5-(trifluoromethyl)pyrimidine
SMILESCOc1cc(N2CCNCC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccccc2CNS(=O)[O-])n1
InChIInChI=1S/C23H26F3N7O3S/c1-36-20-12-16(33-10-8-27-9-11-33)6-7-19(20)31-22-28-14-17(23(24,25)26)21(32-22)30-18-5-3-2-4-15(18)13-29-37(34)35/h2-7,12,14,27,29H,8-11,13H2,1H3,(H,34,35)(H2,28,30,31,32)/p-1
InChIKeyZKOCABSRWUTKEX-UHFFFAOYSA-M
MW536.56 g/mol
LogP3.28
Rot. Bonds9

About 2-(2-methoxy-4-piperazin-1-ylanilino)-4-[2-[(sulfinatoamino)methyl]anilino]-5-(trifluoromethyl)pyrimidine

2-(2-methoxy-4-piperazin-1-ylanilino)-4-[2-[(sulfinatoamino)methyl]anilino]-5-(trifluoromethyl)pyrimidine (PubChem CID 170310251) has the molecular formula C23H25F3N7O3S- and a molecular weight of 536.56 g/mol. Its IUPAC name is 2-(2-methoxy-4-piperazin-1-ylanilino)-4-[2-[(sulfinatoamino)methyl]anilino]-5-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-(2-methoxy-4-piperazin-1-ylanilino)-4-[2-[(sulfinatoamino)methyl]anilino]-5-(trifluoromethyl)pyrimidine
PubChem CID170310251
Molecular FormulaC23H25F3N7O3S-
Molecular Weight536.56 g/mol
Exact Mass536.17
IUPAC Name2-(2-methoxy-4-piperazin-1-ylanilino)-4-[2-[(sulfinatoamino)methyl]anilino]-5-(trifluoromethyl)pyrimidine
SMILESCOc1cc(N2CCNCC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccccc2CNS(=O)[O-])n1
InChIInChI=1S/C23H26F3N7O3S/c1-36-20-12-16(33-10-8-27-9-11-33)6-7-19(20)31-22-28-14-17(23(24,25)26)21(32-22)30-18-5-3-2-4-15(18)13-29-37(34)35/h2-7,12,14,27,29H,8-11,13H2,1H3,(H,34,35)(H2,28,30,31,32)/p-1
InChIKeyZKOCABSRWUTKEX-UHFFFAOYSA-M
XLogP3.28
TPSA126.50 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.56
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[2-(2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 142497273
5-chloro-2-[2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine
CID 170310257
5-chloro-2-[2-methoxy-4-(4-piperidin-4-ylpiperazin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine
CID 170310176
5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidine
CID 170310045
1-[4-[3-methoxy-4-[[4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 118121590
5-chloro-4-N-(2-dimethylphosphanyloxyphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 175543402
5-chloro-4-N-[2-[2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenoxy]phenyl]-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 155142747
1-[4-[3-methoxy-4-[[4-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 118121591
5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine
CID 170309893
4-[[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one
CID 57406035
7-[[2-[4-(4-deuteriopiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol
CID 91580911
4-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 71143441

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-4-piperazin-1-ylanilino)-4-[2-[(sulfinatoamino)methyl]anilino]-5-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-(2-methoxy-4-piperazin-1-ylanilino)-4-[2-[(sulfinatoamino)methyl]anilino]-5-(trifluoromethyl)pyrimidine (CID 170310251) is 2-(2-methoxy-4-piperazin-1-ylanilino)-4-[2-[(sulfinatoamino)methyl]anilino]-5-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-(2-methoxy-4-piperazin-1-ylanilino)-4-[2-[(sulfinatoamino)methyl]anilino]-5-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-(2-methoxy-4-piperazin-1-ylanilino)-4-[2-[(sulfinatoamino)methyl]anilino]-5-(trifluoromethyl)pyrimidine is COc1cc(N2CCNCC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccccc2CNS(=O)[O-])n1.
What is the InChIKey of 2-(2-methoxy-4-piperazin-1-ylanilino)-4-[2-[(sulfinatoamino)methyl]anilino]-5-(trifluoromethyl)pyrimidine?
The InChIKey is ZKOCABSRWUTKEX-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H26F3N7O3S/c1-36-20-12-16(33-10-8-27-9-11-33)6-7-19(20)31-22-28-14-17(23(24,25)26)21(32-22)30-18-5-3-2-4-15(18)13-29-37(34)35/h2-7,12,14,27,29H,8-11,13H2,1H3,(H,34,35)(H2,28,30,31,32)/p-1.
What are the key properties of 2-(2-methoxy-4-piperazin-1-ylanilino)-4-[2-[(sulfinatoamino)methyl]anilino]-5-(trifluoromethyl)pyrimidine?
2-(2-methoxy-4-piperazin-1-ylanilino)-4-[2-[(sulfinatoamino)methyl]anilino]-5-(trifluoromethyl)pyrimidine has a molecular weight of 536.56 g/mol, XLogP of 3.28, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-4-piperazin-1-ylanilino)-4-[2-[(sulfinatoamino)methyl]anilino]-5-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 170310251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).