(2S)-2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclopropane-1-carbonitrile

C15H16F3N7 — CID 146606155

IUPAC(2S)-2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclopropane-1-carbonitrile
SMILESCCNc1nc(Nc2cnn([C@H]3CC3C#N)c2C)ncc1C(F)(F)F
InChIInChI=1S/C15H16F3N7/c1-3-20-13-10(15(16,17)18)6-21-14(24-13)23-11-7-22-25(8(11)2)12-4-9(12)5-19/h6-7,9,12H,3-4H2,1-2H3,(H2,20,21,23,24)/t9?,12-/m0/s1
InChIKeySFMISADRYRUJQE-ACGXKRRESA-N
MW351.34 g/mol
LogP3.26
Rot. Bonds5

About (2S)-2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclopropane-1-carbonitrile

(2S)-2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclopropane-1-carbonitrile (PubChem CID 146606155) has the molecular formula C15H16F3N7 and a molecular weight of 351.34 g/mol. Its IUPAC name is (2S)-2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name(2S)-2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclopropane-1-carbonitrile
PubChem CID146606155
Molecular FormulaC15H16F3N7
Molecular Weight351.34 g/mol
Exact Mass351.14
IUPAC Name(2S)-2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclopropane-1-carbonitrile
SMILESCCNc1nc(Nc2cnn([C@H]3CC3C#N)c2C)ncc1C(F)(F)F
InChIInChI=1S/C15H16F3N7/c1-3-20-13-10(15(16,17)18)6-21-14(24-13)23-11-7-22-25(8(11)2)12-4-9(12)5-19/h6-7,9,12H,3-4H2,1-2H3,(H2,20,21,23,24)/t9?,12-/m0/s1
InChIKeySFMISADRYRUJQE-ACGXKRRESA-N
XLogP3.26
TPSA91.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-ethyl-2-N-[5-methyl-1-[(2R)-2-methylcyclopropyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 146606154
4-N-ethyl-2-N-[5-methyl-1-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-6-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 166596514
2,2-dimethyl-3-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 69093123
2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]-N,2-dimethylpropanamide
CID 69082929
2-N-(1-cyclopentyl-5-methylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 145419887
4-N-methyl-2-N-[5-methyl-1-(3-methylsulfonylcyclobutyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 135374320
2-N-[3-cyclopropyl-1-[(1S,2R)-2-methylcyclopropyl]pyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 146606632
cis-(1R,2S)-2-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]-1-methylcyclopropane-1-carbonitrile
CID 164962715
(2S)-3,3-difluoro-2-methyl-2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 166596292
4-N-methyl-2-N-[5-methyl-1-[(1R,3R)-3-(triazol-2-yl)cyclopentyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 140943577
2-N-(2-cyclopropylpyrazol-3-yl)-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 145419813
2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methyl-1H-pyrazol-2-ium-2-yl]-3-fluoro-2-(fluoromethyl)propanenitrile
CID 164740929

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclopropane-1-carbonitrile?
The IUPAC name of (2S)-2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclopropane-1-carbonitrile (CID 146606155) is (2S)-2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for (2S)-2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for (2S)-2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclopropane-1-carbonitrile is CCNc1nc(Nc2cnn([C@H]3CC3C#N)c2C)ncc1C(F)(F)F.
What is the InChIKey of (2S)-2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclopropane-1-carbonitrile?
The InChIKey is SFMISADRYRUJQE-ACGXKRRESA-N. The full InChI is InChI=1S/C15H16F3N7/c1-3-20-13-10(15(16,17)18)6-21-14(24-13)23-11-7-22-25(8(11)2)12-4-9(12)5-19/h6-7,9,12H,3-4H2,1-2H3,(H2,20,21,23,24)/t9?,12-/m0/s1.
What are the key properties of (2S)-2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclopropane-1-carbonitrile?
(2S)-2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclopropane-1-carbonitrile has a molecular weight of 351.34 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 146606155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).