(2R)-5-(2-cyclopropyl-4a,5,7,7a-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine

C21H27F3N4 — CID 70319603

IUPAC(2R)-5-(2-cyclopropyl-4a,5,7,7a-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine
SMILESNC1CC(N2CC3C=NC(C4CC4)=NC3C2)CC[C@@H]1C1CC(F)=C(F)C=C1F
InChIInChI=1S/C21H27F3N4/c22-16-7-18(24)17(23)6-15(16)14-4-3-13(5-19(14)25)28-9-12-8-26-21(11-1-2-11)27-20(12)10-28/h7-8,11-15,19-20H,1-6,9-10,25H2/t12?,13?,14-,15?,19?,20?/m1/s1
InChIKeyBMDSYTSIQNUDRG-BMPBXONSSA-N
MW392.47 g/mol
LogP3.70
Rot. Bonds3

About (2R)-5-(2-cyclopropyl-4a,5,7,7a-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine

(2R)-5-(2-cyclopropyl-4a,5,7,7a-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine (PubChem CID 70319603) has the molecular formula C21H27F3N4 and a molecular weight of 392.47 g/mol. Its IUPAC name is (2R)-5-(2-cyclopropyl-4a,5,7,7a-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine.

Molecular Properties

Compound Name(2R)-5-(2-cyclopropyl-4a,5,7,7a-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine
PubChem CID70319603
Molecular FormulaC21H27F3N4
Molecular Weight392.47 g/mol
Exact Mass392.22
IUPAC Name(2R)-5-(2-cyclopropyl-4a,5,7,7a-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine
SMILESNC1CC(N2CC3C=NC(C4CC4)=NC3C2)CC[C@@H]1C1CC(F)=C(F)C=C1F
InChIInChI=1S/C21H27F3N4/c22-16-7-18(24)17(23)6-15(16)14-4-3-13(5-19(14)25)28-9-12-8-26-21(11-1-2-11)27-20(12)10-28/h7-8,11-15,19-20H,1-6,9-10,25H2/t12?,13?,14-,15?,19?,20?/m1/s1
InChIKeyBMDSYTSIQNUDRG-BMPBXONSSA-N
XLogP3.70
TPSA53.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-5-(2-cyclopropyl-4a,5,7,7a-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine with MolForge

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Related Compounds

trans-(2R,5S)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine
CID 70875648
cis-(1S,5R)-2-[(1R)-2,4,5-trifluorocyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-amine
CID 89321233
(2R)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,11-trien-4-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)oxan-3-amine
CID 70299815
(2R)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)oxan-3-amine
CID 67149602
5-[(1S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-d]imidazol-2-one
CID 70311649
5-fluoro-1-[(1R)-3-(4-fluorophenyl)cyclopentyl]piperidin-3-amine
CID 167117559
(1S)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
CID 143674548
[(3S,4S)-1-[(1S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-4-methylpyrrolidin-3-yl]carbamic acid
CID 163621255
4-[4-(3-aminoazetidin-1-yl)cyclohexyl]pyridin-3-ol
CID 141283309
3,5-dicyclopropylimidazol-4-amine
CID 62075331
(1S,2R,5R)-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
CID 11509977
2-(4-fluoro-3-nitro-2-pyridinyl)cyclopropan-1-amine
CID 67625290

Frequently Asked Questions

What is the IUPAC name of (2R)-5-(2-cyclopropyl-4a,5,7,7a-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine?
The IUPAC name of (2R)-5-(2-cyclopropyl-4a,5,7,7a-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine (CID 70319603) is (2R)-5-(2-cyclopropyl-4a,5,7,7a-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine.
What is the SMILES notation for (2R)-5-(2-cyclopropyl-4a,5,7,7a-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine?
The canonical SMILES for (2R)-5-(2-cyclopropyl-4a,5,7,7a-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine is NC1CC(N2CC3C=NC(C4CC4)=NC3C2)CC[C@@H]1C1CC(F)=C(F)C=C1F.
What is the InChIKey of (2R)-5-(2-cyclopropyl-4a,5,7,7a-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine?
The InChIKey is BMDSYTSIQNUDRG-BMPBXONSSA-N. The full InChI is InChI=1S/C21H27F3N4/c22-16-7-18(24)17(23)6-15(16)14-4-3-13(5-19(14)25)28-9-12-8-26-21(11-1-2-11)27-20(12)10-28/h7-8,11-15,19-20H,1-6,9-10,25H2/t12?,13?,14-,15?,19?,20?/m1/s1.
What are the key properties of (2R)-5-(2-cyclopropyl-4a,5,7,7a-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine?
(2R)-5-(2-cyclopropyl-4a,5,7,7a-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine has a molecular weight of 392.47 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(2-cyclopropyl-4a,5,7,7a-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine is sourced from PubChem (CID 70319603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).