(2S)-2-[[2-(2-amino-3-pyridinyl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen

C16H27F3N6O — CID 157277936

IUPAC(2S)-2-[[2-(2-amino-3-pyridinyl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
SMILESCC(C)[C@H](Nc1ccnc(-c2cccnc2N)n1)C(=O)NCC(F)(F)F.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C16H19F3N6O.4H2/c1-9(2)12(15(26)23-8-16(17,18)19)24-11-5-7-22-14(25-11)10-4-3-6-21-13(10)20;;;;/h3-7,9,12H,8H2,1-2H3,(H2,20,21)(H,23,26)(H,22,24,25);4*1H/t12-;;;;/m0..../s1
InChIKeyAZHZOZOEKDRYLV-KCOFNFEMSA-N
MW376.43 g/mol
LogP3.22
Rot. Bonds6

About (2S)-2-[[2-(2-amino-3-pyridinyl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen

(2S)-2-[[2-(2-amino-3-pyridinyl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen (PubChem CID 157277936) has the molecular formula C16H27F3N6O and a molecular weight of 376.43 g/mol. Its IUPAC name is (2S)-2-[[2-(2-amino-3-pyridinyl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen.

Molecular Properties

Compound Name(2S)-2-[[2-(2-amino-3-pyridinyl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
PubChem CID157277936
Molecular FormulaC16H27F3N6O
Molecular Weight376.43 g/mol
Exact Mass376.22
IUPAC Name(2S)-2-[[2-(2-amino-3-pyridinyl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
SMILESCC(C)[C@H](Nc1ccnc(-c2cccnc2N)n1)C(=O)NCC(F)(F)F.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C16H19F3N6O.4H2/c1-9(2)12(15(26)23-8-16(17,18)19)24-11-5-7-22-14(25-11)10-4-3-6-21-13(10)20;;;;/h3-7,9,12H,8H2,1-2H3,(H2,20,21)(H,23,26)(H,22,24,25);4*1H/t12-;;;;/m0..../s1
InChIKeyAZHZOZOEKDRYLV-KCOFNFEMSA-N
XLogP3.22
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[2-(2-amino-3-pyridinyl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
CID 162100090
(2R)-3-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide
CID 59374440
(2R)-2-[[2-(4-methoxyphenyl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 59374463
(2R)-2-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
CID 160817471
(5R)-5-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-1,1,1-trifluoro-6-methylheptan-4-one;2-[[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-3-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide;2-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen
CID 159513942
3-methoxy-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 69303607
2-[(3-methyl-2-pyridinyl)methylamino]-N-(2,2,2-trifluoroethyl)propanamide
CID 115614108
3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 54576472
methyl 1-(benzenesulfonyl)-3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]pyrrolo[2,3-b]pyridine-5-carboxylate
CID 71253220
N-(cyclopropylmethyl)-4-[4-[[(3R)-7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxamide;molecular hydrogen
CID 158630067
2-(2-amino-3-pyridinyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 71204134
4-[5-fluoro-4-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxylic acid;molecular hydrogen
CID 159756106

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-amino-3-pyridinyl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen?
The IUPAC name of (2S)-2-[[2-(2-amino-3-pyridinyl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen (CID 157277936) is (2S)-2-[[2-(2-amino-3-pyridinyl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen.
What is the SMILES notation for (2S)-2-[[2-(2-amino-3-pyridinyl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen?
The canonical SMILES for (2S)-2-[[2-(2-amino-3-pyridinyl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen is CC(C)[C@H](Nc1ccnc(-c2cccnc2N)n1)C(=O)NCC(F)(F)F.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of (2S)-2-[[2-(2-amino-3-pyridinyl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen?
The InChIKey is AZHZOZOEKDRYLV-KCOFNFEMSA-N. The full InChI is InChI=1S/C16H19F3N6O.4H2/c1-9(2)12(15(26)23-8-16(17,18)19)24-11-5-7-22-14(25-11)10-4-3-6-21-13(10)20;;;;/h3-7,9,12H,8H2,1-2H3,(H2,20,21)(H,23,26)(H,22,24,25);4*1H/t12-;;;;/m0..../s1.
What are the key properties of (2S)-2-[[2-(2-amino-3-pyridinyl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen?
(2S)-2-[[2-(2-amino-3-pyridinyl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen has a molecular weight of 376.43 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-amino-3-pyridinyl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen is sourced from PubChem (CID 157277936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).