(1S)-3-[[[2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2,2-dimethylcyclobutan-1-ol

C20H26F4N6O — CID 162616288

IUPAC(1S)-3-[[[2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2,2-dimethylcyclobutan-1-ol
SMILESCC(C)(F)c1ncncc1CNc1ncc(C(F)(F)F)c(NCC2C[C@H](O)C2(C)C)n1
InChIInChI=1S/C20H26F4N6O/c1-18(2)12(5-14(18)31)8-26-16-13(20(22,23)24)9-28-17(30-16)27-7-11-6-25-10-29-15(11)19(3,4)21/h6,9-10,12,14,31H,5,7-8H2,1-4H3,(H2,26,27,28,30)/t12?,14-/m0/s1
InChIKeyUAHYVEPHWGVPEZ-PYMCNQPYSA-N
MW442.46 g/mol
LogP3.92
Rot. Bonds7

About (1S)-3-[[[2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2,2-dimethylcyclobutan-1-ol

(1S)-3-[[[2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2,2-dimethylcyclobutan-1-ol (PubChem CID 162616288) has the molecular formula C20H26F4N6O and a molecular weight of 442.46 g/mol. Its IUPAC name is (1S)-3-[[[2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2,2-dimethylcyclobutan-1-ol.

Molecular Properties

Compound Name(1S)-3-[[[2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2,2-dimethylcyclobutan-1-ol
PubChem CID162616288
Molecular FormulaC20H26F4N6O
Molecular Weight442.46 g/mol
Exact Mass442.21
IUPAC Name(1S)-3-[[[2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2,2-dimethylcyclobutan-1-ol
SMILESCC(C)(F)c1ncncc1CNc1ncc(C(F)(F)F)c(NCC2C[C@H](O)C2(C)C)n1
InChIInChI=1S/C20H26F4N6O/c1-18(2)12(5-14(18)31)8-26-16-13(20(22,23)24)9-28-17(30-16)27-7-11-6-25-10-29-15(11)19(3,4)21/h6,9-10,12,14,31H,5,7-8H2,1-4H3,(H2,26,27,28,30)/t12?,14-/m0/s1
InChIKeyUAHYVEPHWGVPEZ-PYMCNQPYSA-N
XLogP3.92
TPSA95.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1S)-3-[[[2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2,2-dimethylcyclobutan-1-ol with MolForge

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Related Compounds

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,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile
CID 118179319
3-[[2-[[1-hydroxy-4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2,4,4-tetramethylcyclobutan-1-ol
CID 118190864
4-[[(1S,3R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[(4-propan-2-ylpyrimidin-5-yl)methylamino]pyrimidine-5-carbonitrile
CID 118162200
4-[[(1R)-3-hydroxy-2,2-dimethylcyclobutyl]methyl]-2-[[4-(4-methylphenyl)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile
CID 158897517
4-[[(1R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]pyrimidine-5-carbonitrile
CID 140755991
2-[2-[4-(dimethylamino)phenyl]ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]methylamino]pyrimidine-5-carbonitrile
CID 126504080
4-[(2,2-dimethylcyclobutyl)amino]-2-[[4-(3,3,3-trifluoropropoxy)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile
CID 162616300
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
1-[3-[[4-(cyclopropylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethanone
CID 67218149
5-chloro-N-[(2,2-dimethylcyclopropyl)methyl]pyrimidin-4-amine
CID 102975885
2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carbonitrile
CID 123844887

Frequently Asked Questions

What is the IUPAC name of (1S)-3-[[[2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2,2-dimethylcyclobutan-1-ol?
The IUPAC name of (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) is (1S)-3-[[[2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2,2-dimethylcyclobutan-1-ol.
What is the SMILES notation for (1S)-3-[[[2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2,2-dimethylcyclobutan-1-ol?
The canonical SMILES for (1S)-3-[[[2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2,2-dimethylcyclobutan-1-ol is CC(C)(F)c1ncncc1CNc1ncc(C(F)(F)F)c(NCC2C[C@H](O)C2(C)C)n1.
What is the InChIKey of (1S)-3-[[[2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2,2-dimethylcyclobutan-1-ol?
The InChIKey is UAHYVEPHWGVPEZ-PYMCNQPYSA-N. The full InChI is InChI=1S/C20H26F4N6O/c1-18(2)12(5-14(18)31)8-26-16-13(20(22,23)24)9-28-17(30-16)27-7-11-6-25-10-29-15(11)19(3,4)21/h6,9-10,12,14,31H,5,7-8H2,1-4H3,(H2,26,27,28,30)/t12?,14-/m0/s1.
What are the key properties of (1S)-3-[[[2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2,2-dimethylcyclobutan-1-ol?
(1S)-3-[[[2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2,2-dimethylcyclobutan-1-ol has a molecular weight of 442.46 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-[[[2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2,2-dimethylcyclobutan-1-ol is sourced from PubChem (CID 162616288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).