4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile

C17H18F3N7O — CID 118179319

IUPAC4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile
SMILESCC1(C)[C@@H](O)C[C@H]1Nc1nc(NCc2cncnc2C(F)(F)F)ncc1C#N
InChIInChI=1S/C17H18F3N7O/c1-16(2)11(3-12(16)28)26-14-9(4-21)6-23-15(27-14)24-7-10-5-22-8-25-13(10)17(18,19)20/h5-6,8,11-12,28H,3,7H2,1-2H3,(H2,23,24,26,27)/t11-,12+/m1/s1
InChIKeyQNRRFFCRYHQGTJ-NEPJUHHUSA-N
MW393.37 g/mol
LogP2.34
Rot. Bonds5

About 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile

4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 118179319) has the molecular formula C17H18F3N7O and a molecular weight of 393.37 g/mol. Its IUPAC name is 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile
PubChem CID118179319
Molecular FormulaC17H18F3N7O
Molecular Weight393.37 g/mol
Exact Mass393.15
IUPAC Name4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile
SMILESCC1(C)[C@@H](O)C[C@H]1Nc1nc(NCc2cncnc2C(F)(F)F)ncc1C#N
InChIInChI=1S/C17H18F3N7O/c1-16(2)11(3-12(16)28)26-14-9(4-21)6-23-15(27-14)24-7-10-5-22-8-25-13(10)17(18,19)20/h5-6,8,11-12,28H,3,7H2,1-2H3,(H2,23,24,26,27)/t11-,12+/m1/s1
InChIKeyQNRRFFCRYHQGTJ-NEPJUHHUSA-N
XLogP2.34
TPSA119.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[(1S,3R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[(4-propan-2-ylpyrimidin-5-yl)methylamino]pyrimidine-5-carbonitrile
CID 118162200
3-[[2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol
CID 123289353
4-[[(1R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]pyrimidine-5-carbonitrile
CID 140755991
4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(3,3,3-trifluoropropoxy)pyrimidin-1-ium-5-yl]methylamino]pyrimidine-5-carbonitrile
CID 163929077
4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile
CID 118179546
4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[(2R)-2-phenylpropyl]amino]pyrimidine-5-carbonitrile
CID 118179472
4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(hydroxymethyl)phenyl]ethylamino]pyrimidine-5-carbonitrile
CID 118179551
4-[[(3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(6-methyl-3-pyridinyl)ethylamino]pyrimidine-5-carbonitrile
CID 126504059
4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(1,2,4-oxadiazol-3-yl)ethylamino]pyrimidine-5-carbonitrile
CID 118179407
4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(1,2-oxazol-4-yl)ethylamino]pyrimidine-5-carbonitrile
CID 118179420
(1S)-3-[[[2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2,2-dimethylcyclobutan-1-ol
CID 162616288
4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyrimidine-5-carbonitrile
CID 118179409

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile (CID 118179319) is 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile is CC1(C)[C@@H](O)C[C@H]1Nc1nc(NCc2cncnc2C(F)(F)F)ncc1C#N.
What is the InChIKey of 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is QNRRFFCRYHQGTJ-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H18F3N7O/c1-16(2)11(3-12(16)28)26-14-9(4-21)6-23-15(27-14)24-7-10-5-22-8-25-13(10)17(18,19)20/h5-6,8,11-12,28H,3,7H2,1-2H3,(H2,23,24,26,27)/t11-,12+/m1/s1.
What are the key properties of 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile?
4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 393.37 g/mol, XLogP of 2.34, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118179319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).