[(3R,5S)-4,4-difluoro-5-methyl-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanamine

C18H18F5N7 — CID 139357658

IUPAC[(3R,5S)-4,4-difluoro-5-methyl-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanamine
SMILESC[C@H]1CN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C[C@@H](CN)C1(F)F
InChIInChI=1S/C18H18F5N7/c1-10-7-29(8-11(4-24)17(10,19)20)14-2-3-25-16(28-14)12-5-27-15-6-26-13(9-30(12)15)18(21,22)23/h2-3,5-6,9-11H,4,7-8,24H2,1H3/t10-,11+/m0/s1
InChIKeyUHYGKOZHTDAZMH-WDEREUQCSA-N
MW427.38 g/mol
LogP2.87
Rot. Bonds3

About [(3R,5S)-4,4-difluoro-5-methyl-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanamine

[(3R,5S)-4,4-difluoro-5-methyl-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanamine (PubChem CID 139357658) has the molecular formula C18H18F5N7 and a molecular weight of 427.38 g/mol. Its IUPAC name is [(3R,5S)-4,4-difluoro-5-methyl-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanamine.

Molecular Properties

Compound Name[(3R,5S)-4,4-difluoro-5-methyl-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanamine
PubChem CID139357658
Molecular FormulaC18H18F5N7
Molecular Weight427.38 g/mol
Exact Mass427.15
IUPAC Name[(3R,5S)-4,4-difluoro-5-methyl-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanamine
SMILESC[C@H]1CN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C[C@@H](CN)C1(F)F
InChIInChI=1S/C18H18F5N7/c1-10-7-29(8-11(4-24)17(10,19)20)14-2-3-25-16(28-14)12-5-27-15-6-26-13(9-30(12)15)18(21,22)23/h2-3,5-6,9-11H,4,7-8,24H2,1H3/t10-,11+/m0/s1
InChIKeyUHYGKOZHTDAZMH-WDEREUQCSA-N
XLogP2.87
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3R,5S)-4,4-difluoro-5-methyl-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanamine with MolForge

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Related Compounds

4-[(2S,4S)-4-fluoro-2-[(imidazo[1,2-a]pyrazin-3-ylmethylamino)methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
CID 129001893
N,5-dimethyl-N-[[(6R)-2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methyl]pyrimidin-4-amine
CID 164642198
(3S)-N-(imidazo[1,2-a]pyrazin-3-ylmethyl)-1-pyrimidin-4-ylpiperidin-3-amine
CID 171359505
9-[2-(ethylamino)pyrimidin-4-yl]-N-methyl-2-(trifluoromethyl)purin-6-amine
CID 10042739
9-(2-chloropyrimidin-4-yl)-N-ethyl-2-(trifluoromethyl)purin-6-amine
CID 10088834
N-cyclopropyl-9-(2-piperazin-1-ylpyrimidin-4-yl)-2-(trifluoromethyl)purin-6-amine
CID 10386552
N-methyl-9-[2-(methylamino)pyrimidin-4-yl]-2-(trifluoromethyl)purin-6-amine
CID 10403961
9-(2-aminopyrimidin-4-yl)-N-methyl-2-(trifluoromethyl)purin-6-amine
CID 11722897
9-[2-(dimethylamino)pyrimidin-4-yl]-N-methyl-2-(trifluoromethyl)purin-6-amine
CID 11724669
N,N-dimethyl-2-[2-(trifluoromethyl)purin-9-yl]pyrimidin-4-amine;N-methylmethanamine
CID 69075847
9-(2-methylpyrimidin-4-yl)-N-propyl-2-(trifluoromethyl)purin-8-amine
CID 91231470
2-N-tert-butyl-9-(2-piperazin-1-ylethyl)-8-N-[3-(trifluoromethyl)cyclohexyl]purine-2,8-diamine
CID 132207068

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-4,4-difluoro-5-methyl-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanamine?
The IUPAC name of [(3R,5S)-4,4-difluoro-5-methyl-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanamine (CID 139357658) is [(3R,5S)-4,4-difluoro-5-methyl-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanamine.
What is the SMILES notation for [(3R,5S)-4,4-difluoro-5-methyl-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanamine?
The canonical SMILES for [(3R,5S)-4,4-difluoro-5-methyl-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanamine is C[C@H]1CN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C[C@@H](CN)C1(F)F.
What is the InChIKey of [(3R,5S)-4,4-difluoro-5-methyl-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanamine?
The InChIKey is UHYGKOZHTDAZMH-WDEREUQCSA-N. The full InChI is InChI=1S/C18H18F5N7/c1-10-7-29(8-11(4-24)17(10,19)20)14-2-3-25-16(28-14)12-5-27-15-6-26-13(9-30(12)15)18(21,22)23/h2-3,5-6,9-11H,4,7-8,24H2,1H3/t10-,11+/m0/s1.
What are the key properties of [(3R,5S)-4,4-difluoro-5-methyl-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanamine?
[(3R,5S)-4,4-difluoro-5-methyl-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanamine has a molecular weight of 427.38 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-4,4-difluoro-5-methyl-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanamine is sourced from PubChem (CID 139357658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).