4-[(2,2-dimethylcyclobutyl)amino]-2-[[4-(3,3,3-trifluoropropoxy)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile

C19H22F3N7O — CID 162616300

IUPAC4-[(2,2-dimethylcyclobutyl)amino]-2-[[4-(3,3,3-trifluoropropoxy)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile
SMILESCC1(C)CCC1Nc1nc(NCc2cncnc2OCCC(F)(F)F)ncc1C#N
InChIInChI=1S/C19H22F3N7O/c1-18(2)4-3-14(18)28-15-12(7-23)9-25-17(29-15)26-10-13-8-24-11-27-16(13)30-6-5-19(20,21)22/h8-9,11,14H,3-6,10H2,1-2H3,(H2,25,26,28,29)
InChIKeyFXTZHJKEWZZSRB-UHFFFAOYSA-N
MW421.43 g/mol
LogP3.68
Rot. Bonds8

About 4-[(2,2-dimethylcyclobutyl)amino]-2-[[4-(3,3,3-trifluoropropoxy)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile

4-[(2,2-dimethylcyclobutyl)amino]-2-[[4-(3,3,3-trifluoropropoxy)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 162616300) has the molecular formula C19H22F3N7O and a molecular weight of 421.43 g/mol. Its IUPAC name is 4-[(2,2-dimethylcyclobutyl)amino]-2-[[4-(3,3,3-trifluoropropoxy)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(2,2-dimethylcyclobutyl)amino]-2-[[4-(3,3,3-trifluoropropoxy)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile
PubChem CID162616300
Molecular FormulaC19H22F3N7O
Molecular Weight421.43 g/mol
Exact Mass421.18
IUPAC Name4-[(2,2-dimethylcyclobutyl)amino]-2-[[4-(3,3,3-trifluoropropoxy)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile
SMILESCC1(C)CCC1Nc1nc(NCc2cncnc2OCCC(F)(F)F)ncc1C#N
InChIInChI=1S/C19H22F3N7O/c1-18(2)4-3-14(18)28-15-12(7-23)9-25-17(29-15)26-10-13-8-24-11-27-16(13)30-6-5-19(20,21)22/h8-9,11,14H,3-6,10H2,1-2H3,(H2,25,26,28,29)
InChIKeyFXTZHJKEWZZSRB-UHFFFAOYSA-N
XLogP3.68
TPSA108.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[(2,2-dimethylcyclobutyl)amino]-2-[[4-(3,3,3-trifluoropropoxy)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile with MolForge

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Related Compounds

2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carbonitrile
CID 123844887
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
2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile
CID 118179355
4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile
CID 118179319
4-[[(1S,3R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[(4-propan-2-ylpyrimidin-5-yl)methylamino]pyrimidine-5-carbonitrile
CID 118162200
2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[[(3R)-3-hydroxy-2,2-dimethylcyclohexylidene]amino]pyrimidine-5-carbonitrile
CID 162616303
4-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[[1-hydroxy-6-methyl-4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]pyrimidine-5-carbonitrile
CID 131992265
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-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile
CID 118179546
4-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carbonitrile
CID 71237794
2-[2-(3-chlorophenyl)ethylamino]-4-[[(1S,4R)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-(3-chlorophenyl)ethylamino]-4-[[(1S,4S)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,4R)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,4S)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
CID 159512911
3-[[2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol
CID 123289353

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethylcyclobutyl)amino]-2-[[4-(3,3,3-trifluoropropoxy)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[(2,2-dimethylcyclobutyl)amino]-2-[[4-(3,3,3-trifluoropropoxy)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile (CID 162616300) is 4-[(2,2-dimethylcyclobutyl)amino]-2-[[4-(3,3,3-trifluoropropoxy)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(2,2-dimethylcyclobutyl)amino]-2-[[4-(3,3,3-trifluoropropoxy)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(2,2-dimethylcyclobutyl)amino]-2-[[4-(3,3,3-trifluoropropoxy)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile is CC1(C)CCC1Nc1nc(NCc2cncnc2OCCC(F)(F)F)ncc1C#N.
What is the InChIKey of 4-[(2,2-dimethylcyclobutyl)amino]-2-[[4-(3,3,3-trifluoropropoxy)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is FXTZHJKEWZZSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N7O/c1-18(2)4-3-14(18)28-15-12(7-23)9-25-17(29-15)26-10-13-8-24-11-27-16(13)30-6-5-19(20,21)22/h8-9,11,14H,3-6,10H2,1-2H3,(H2,25,26,28,29).
What are the key properties of 4-[(2,2-dimethylcyclobutyl)amino]-2-[[4-(3,3,3-trifluoropropoxy)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile?
4-[(2,2-dimethylcyclobutyl)amino]-2-[[4-(3,3,3-trifluoropropoxy)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 421.43 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethylcyclobutyl)amino]-2-[[4-(3,3,3-trifluoropropoxy)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 162616300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).