1-[[3-[[[2-[4-(aminomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-methylamino]ethenethiol

C21H22F3N7S — CID 162545702

IUPAC1-[[3-[[[2-[4-(aminomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-methylamino]ethenethiol
SMILESC=C(S)N(C)c1ncccc1CNc1nc(Nc2ccc(CN)cc2)ncc1C(F)(F)F
InChIInChI=1S/C21H22F3N7S/c1-13(32)31(2)19-15(4-3-9-26-19)11-27-18-17(21(22,23)24)12-28-20(30-18)29-16-7-5-14(10-25)6-8-16/h3-9,12,32H,1,10-11,25H2,2H3,(H2,27,28,29,30)
InChIKeyVRLIIZRZTSUGMV-UHFFFAOYSA-N
MW461.52 g/mol
LogP4.54
Rot. Bonds8

About 1-[[3-[[[2-[4-(aminomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-methylamino]ethenethiol

1-[[3-[[[2-[4-(aminomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-methylamino]ethenethiol (PubChem CID 162545702) has the molecular formula C21H22F3N7S and a molecular weight of 461.52 g/mol. Its IUPAC name is 1-[[3-[[[2-[4-(aminomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-methylamino]ethenethiol.

Molecular Properties

Compound Name1-[[3-[[[2-[4-(aminomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-methylamino]ethenethiol
PubChem CID162545702
Molecular FormulaC21H22F3N7S
Molecular Weight461.52 g/mol
Exact Mass461.16
IUPAC Name1-[[3-[[[2-[4-(aminomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-methylamino]ethenethiol
SMILESC=C(S)N(C)c1ncccc1CNc1nc(Nc2ccc(CN)cc2)ncc1C(F)(F)F
InChIInChI=1S/C21H22F3N7S/c1-13(32)31(2)19-15(4-3-9-26-19)11-27-18-17(21(22,23)24)12-28-20(30-18)29-16-7-5-14(10-25)6-8-16/h3-9,12,32H,1,10-11,25H2,2H3,(H2,27,28,29,30)
InChIKeyVRLIIZRZTSUGMV-UHFFFAOYSA-N
XLogP4.54
TPSA91.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

CID 162586721
CID 162586721
N-[3-[[[2-(4-dimethoxyphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
CID 58293078
2-[4-(3-methylbutanoylamino)anilino]-4-[[2-[methyl(sulfinato)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidine
CID 70997294
[4-[[4-[[2-[methyl(methylsulfanyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 89349770
3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 86627982
2-(1-benzofuran-5-ylamino)-4-[[2-[methyl(sulfino)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidine
CID 143813281
N-[(1-methylcyclobutyl)methyl]-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 153307429
N-methyl-N-[3-[[[2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
CID 168876522
4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid
CID 123946120
4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 164838198
N-methyl-N-[3-[[[2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
CID 59606273
(2-ethylphenyl)-[[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid
CID 67254827

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[[2-[4-(aminomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-methylamino]ethenethiol?
The IUPAC name of 1-[[3-[[[2-[4-(aminomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-methylamino]ethenethiol (CID 162545702) is 1-[[3-[[[2-[4-(aminomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-methylamino]ethenethiol.
What is the SMILES notation for 1-[[3-[[[2-[4-(aminomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-methylamino]ethenethiol?
The canonical SMILES for 1-[[3-[[[2-[4-(aminomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-methylamino]ethenethiol is C=C(S)N(C)c1ncccc1CNc1nc(Nc2ccc(CN)cc2)ncc1C(F)(F)F.
What is the InChIKey of 1-[[3-[[[2-[4-(aminomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-methylamino]ethenethiol?
The InChIKey is VRLIIZRZTSUGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N7S/c1-13(32)31(2)19-15(4-3-9-26-19)11-27-18-17(21(22,23)24)12-28-20(30-18)29-16-7-5-14(10-25)6-8-16/h3-9,12,32H,1,10-11,25H2,2H3,(H2,27,28,29,30).
What are the key properties of 1-[[3-[[[2-[4-(aminomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-methylamino]ethenethiol?
1-[[3-[[[2-[4-(aminomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-methylamino]ethenethiol has a molecular weight of 461.52 g/mol, XLogP of 4.54, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[[2-[4-(aminomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-methylamino]ethenethiol is sourced from PubChem (CID 162545702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).