4-N-cyclopropyl-2-N-(1-methylsulfonylindazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

C16H15F3N6O2S — CID 171597590

IUPAC4-N-cyclopropyl-2-N-(1-methylsulfonylindazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)n1ncc2c(Nc3ncc(C(F)(F)F)c(NC4CC4)n3)cccc21
InChIInChI=1S/C16H15F3N6O2S/c1-28(26,27)25-13-4-2-3-12(10(13)7-21-25)23-15-20-8-11(16(17,18)19)14(24-15)22-9-5-6-9/h2-4,7-9H,5-6H2,1H3,(H2,20,22,23,24)
InChIKeyQKYYQBPAOYJCRO-UHFFFAOYSA-N
MW412.40 g/mol
LogP2.97
Rot. Bonds5

About 4-N-cyclopropyl-2-N-(1-methylsulfonylindazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-cyclopropyl-2-N-(1-methylsulfonylindazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 171597590) has the molecular formula C16H15F3N6O2S and a molecular weight of 412.40 g/mol. Its IUPAC name is 4-N-cyclopropyl-2-N-(1-methylsulfonylindazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclopropyl-2-N-(1-methylsulfonylindazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID171597590
Molecular FormulaC16H15F3N6O2S
Molecular Weight412.40 g/mol
Exact Mass412.09
IUPAC Name4-N-cyclopropyl-2-N-(1-methylsulfonylindazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)n1ncc2c(Nc3ncc(C(F)(F)F)c(NC4CC4)n3)cccc21
InChIInChI=1S/C16H15F3N6O2S/c1-28(26,27)25-13-4-2-3-12(10(13)7-21-25)23-15-20-8-11(16(17,18)19)14(24-15)22-9-5-6-9/h2-4,7-9H,5-6H2,1H3,(H2,20,22,23,24)
InChIKeyQKYYQBPAOYJCRO-UHFFFAOYSA-N
XLogP2.97
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-N-cyclopropyl-2-N-(1-cyclopropylindazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 171597579
2-N-(1-butylindazol-4-yl)-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 171597659
4-N-cyclopropyl-2-N-[1-(2-methoxyethyl)indazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 171597757
4-N-methyl-2-N-(1-methylindazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 171597629
4-N-cyclopropyl-2-N-[2-methanimidoyl-3-(2-methylsulfonylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 174318357
4-N-cyclopropyl-2-N-[3-(ethylamino)-2-methanimidoylphenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 174318902
4-N-cyclopropyl-2-N-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 141336716
[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]-morpholin-4-ylmethanone
CID 171597779
2-methyl-2-[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]propanenitrile
CID 171597800
2-methyl-1-[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]propan-2-ol
CID 171597767
2-[4-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]acetonitrile
CID 171597792
cis-(1R,2S)-2-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]-1-methylcyclopropane-1-carbonitrile
CID 164962715

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopropyl-2-N-(1-methylsulfonylindazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-cyclopropyl-2-N-(1-methylsulfonylindazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 171597590) is 4-N-cyclopropyl-2-N-(1-methylsulfonylindazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-cyclopropyl-2-N-(1-methylsulfonylindazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-cyclopropyl-2-N-(1-methylsulfonylindazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is CS(=O)(=O)n1ncc2c(Nc3ncc(C(F)(F)F)c(NC4CC4)n3)cccc21.
What is the InChIKey of 4-N-cyclopropyl-2-N-(1-methylsulfonylindazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is QKYYQBPAOYJCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N6O2S/c1-28(26,27)25-13-4-2-3-12(10(13)7-21-25)23-15-20-8-11(16(17,18)19)14(24-15)22-9-5-6-9/h2-4,7-9H,5-6H2,1H3,(H2,20,22,23,24).
What are the key properties of 4-N-cyclopropyl-2-N-(1-methylsulfonylindazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-cyclopropyl-2-N-(1-methylsulfonylindazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 412.40 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclopropyl-2-N-(1-methylsulfonylindazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 171597590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).