2-(1-benzofuran-5-ylamino)-4-[[2-[methyl(sulfino)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidine

C20H17F3N6O3S — CID 143813281

IUPAC2-(1-benzofuran-5-ylamino)-4-[[2-[methyl(sulfino)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidine
SMILESCN(c1ncccc1CNc1nc(Nc2ccc3occc3c2)ncc1C(F)(F)F)S(=O)O
InChIInChI=1S/C20H17F3N6O3S/c1-29(33(30)31)18-13(3-2-7-24-18)10-25-17-15(20(21,22)23)11-26-19(28-17)27-14-4-5-16-12(9-14)6-8-32-16/h2-9,11H,10H2,1H3,(H,30,31)(H2,25,26,27,28)
InChIKeyPSBLZNHGHOYIEZ-UHFFFAOYSA-N
MW478.46 g/mol
LogP4.57
Rot. Bonds7

About 2-(1-benzofuran-5-ylamino)-4-[[2-[methyl(sulfino)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidine

2-(1-benzofuran-5-ylamino)-4-[[2-[methyl(sulfino)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidine (PubChem CID 143813281) has the molecular formula C20H17F3N6O3S and a molecular weight of 478.46 g/mol. Its IUPAC name is 2-(1-benzofuran-5-ylamino)-4-[[2-[methyl(sulfino)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-(1-benzofuran-5-ylamino)-4-[[2-[methyl(sulfino)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidine
PubChem CID143813281
Molecular FormulaC20H17F3N6O3S
Molecular Weight478.46 g/mol
Exact Mass478.10
IUPAC Name2-(1-benzofuran-5-ylamino)-4-[[2-[methyl(sulfino)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidine
SMILESCN(c1ncccc1CNc1nc(Nc2ccc3occc3c2)ncc1C(F)(F)F)S(=O)O
InChIInChI=1S/C20H17F3N6O3S/c1-29(33(30)31)18-13(3-2-7-24-18)10-25-17-15(20(21,22)23)11-26-19(28-17)27-14-4-5-16-12(9-14)6-8-32-16/h2-9,11H,10H2,1H3,(H,30,31)(H2,25,26,27,28)
InChIKeyPSBLZNHGHOYIEZ-UHFFFAOYSA-N
XLogP4.57
TPSA116.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.46
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-methylbutanoylamino)anilino]-4-[[2-[methyl(sulfinato)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidine
CID 70997294
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
N-[3-[[[2-(4-dimethoxyphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
CID 58293078
3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 86627982
CID 162586721
CID 162586721
N-methyl-N-[3-[[[2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
CID 168876522
1-[[3-[[[2-[4-(aminomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-methylamino]ethenethiol
CID 162545702
(2-ethylphenyl)-[[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid
CID 67254827
[4-[[4-[[2-[methyl(methylsulfanyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 89349770
N-(1-hydroxy-2-methylbutan-2-yl)-3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 174221781
[2,4-dimethyl-3-[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yl]oxy-hydroxy-oxophosphanium
CID 162622263
N-(1-hydroxy-3-methylbutan-2-yl)-3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 76611250

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-5-ylamino)-4-[[2-[methyl(sulfino)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-(1-benzofuran-5-ylamino)-4-[[2-[methyl(sulfino)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidine (CID 143813281) is 2-(1-benzofuran-5-ylamino)-4-[[2-[methyl(sulfino)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-(1-benzofuran-5-ylamino)-4-[[2-[methyl(sulfino)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-(1-benzofuran-5-ylamino)-4-[[2-[methyl(sulfino)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidine is CN(c1ncccc1CNc1nc(Nc2ccc3occc3c2)ncc1C(F)(F)F)S(=O)O.
What is the InChIKey of 2-(1-benzofuran-5-ylamino)-4-[[2-[methyl(sulfino)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidine?
The InChIKey is PSBLZNHGHOYIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O3S/c1-29(33(30)31)18-13(3-2-7-24-18)10-25-17-15(20(21,22)23)11-26-19(28-17)27-14-4-5-16-12(9-14)6-8-32-16/h2-9,11H,10H2,1H3,(H,30,31)(H2,25,26,27,28).
What are the key properties of 2-(1-benzofuran-5-ylamino)-4-[[2-[methyl(sulfino)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidine?
2-(1-benzofuran-5-ylamino)-4-[[2-[methyl(sulfino)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidine has a molecular weight of 478.46 g/mol, XLogP of 4.57, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-5-ylamino)-4-[[2-[methyl(sulfino)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 143813281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).