N-[(4aZ)-10-methyl-8,9-dihydrobenzo[8]annulen-6-yl]-6-(2,2,2-trifluoroethyl)-2,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-amine

C21H23F3N4 — CID 91610986

IUPACN-[(4aZ)-10-methyl-8,9-dihydrobenzo[8]annulen-6-yl]-6-(2,2,2-trifluoroethyl)-2,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-amine
SMILESCC1=c2cccc/c2=C/C(NC2=NCN=C3CN(CC(F)(F)F)CC32)=CCC1
InChIInChI=1S/C21H23F3N4/c1-14-5-4-7-16(9-15-6-2-3-8-17(14)15)27-20-18-10-28(12-21(22,23)24)11-19(18)25-13-26-20/h2-3,6-9,18H,4-5,10-13H2,1H3,(H,26,27)/b15-9-,16-7?,17-14?
InChIKeyXMSBNLKCXIXEPB-PBBRLLEDSA-N
MW388.44 g/mol
LogP2.21
Rot. Bonds2

About N-[(4aZ)-10-methyl-8,9-dihydrobenzo[8]annulen-6-yl]-6-(2,2,2-trifluoroethyl)-2,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-amine

N-[(4aZ)-10-methyl-8,9-dihydrobenzo[8]annulen-6-yl]-6-(2,2,2-trifluoroethyl)-2,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-amine (PubChem CID 91610986) has the molecular formula C21H23F3N4 and a molecular weight of 388.44 g/mol. Its IUPAC name is N-[(4aZ)-10-methyl-8,9-dihydrobenzo[8]annulen-6-yl]-6-(2,2,2-trifluoroethyl)-2,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(4aZ)-10-methyl-8,9-dihydrobenzo[8]annulen-6-yl]-6-(2,2,2-trifluoroethyl)-2,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-amine
PubChem CID91610986
Molecular FormulaC21H23F3N4
Molecular Weight388.44 g/mol
Exact Mass388.19
IUPAC NameN-[(4aZ)-10-methyl-8,9-dihydrobenzo[8]annulen-6-yl]-6-(2,2,2-trifluoroethyl)-2,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-amine
SMILESCC1=c2cccc/c2=C/C(NC2=NCN=C3CN(CC(F)(F)F)CC32)=CCC1
InChIInChI=1S/C21H23F3N4/c1-14-5-4-7-16(9-15-6-2-3-8-17(14)15)27-20-18-10-28(12-21(22,23)24)11-19(18)25-13-26-20/h2-3,6-9,18H,4-5,10-13H2,1H3,(H,26,27)/b15-9-,16-7?,17-14?
InChIKeyXMSBNLKCXIXEPB-PBBRLLEDSA-N
XLogP2.21
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(4aZ)-10-methyl-8,9-dihydrobenzo[8]annulen-6-yl]-6-(2,2,2-trifluoroethyl)-2,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-amine with MolForge

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Related Compounds

(2E,4E,7Z)-5-[6-[3-(2,2-difluorobutylamino)-2-methylpropyl]imino-5-ethylimino-1,4-dihydropyridin-2-yl]-N-methylcycloocta-2,4,7-trien-1-amine
CID 173719802
N-[(1Z)-1-(6-ethenylcyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-6-[(1-methylpiperidin-4-yl)methyl]-2,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-amine
CID 91067657
1-(3,4-diiminocyclohexa-1,5-dien-1-yl)-N-ethyl-N-methyl-2,3,5,6-tetrahydropyrrolo[2,3-b]pyridin-4-amine
CID 177040302

Frequently Asked Questions

What is the IUPAC name of N-[(4aZ)-10-methyl-8,9-dihydrobenzo[8]annulen-6-yl]-6-(2,2,2-trifluoroethyl)-2,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[(4aZ)-10-methyl-8,9-dihydrobenzo[8]annulen-6-yl]-6-(2,2,2-trifluoroethyl)-2,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-amine (CID 91610986) is N-[(4aZ)-10-methyl-8,9-dihydrobenzo[8]annulen-6-yl]-6-(2,2,2-trifluoroethyl)-2,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(4aZ)-10-methyl-8,9-dihydrobenzo[8]annulen-6-yl]-6-(2,2,2-trifluoroethyl)-2,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[(4aZ)-10-methyl-8,9-dihydrobenzo[8]annulen-6-yl]-6-(2,2,2-trifluoroethyl)-2,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-amine is CC1=c2cccc/c2=C/C(NC2=NCN=C3CN(CC(F)(F)F)CC32)=CCC1.
What is the InChIKey of N-[(4aZ)-10-methyl-8,9-dihydrobenzo[8]annulen-6-yl]-6-(2,2,2-trifluoroethyl)-2,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-amine?
The InChIKey is XMSBNLKCXIXEPB-PBBRLLEDSA-N. The full InChI is InChI=1S/C21H23F3N4/c1-14-5-4-7-16(9-15-6-2-3-8-17(14)15)27-20-18-10-28(12-21(22,23)24)11-19(18)25-13-26-20/h2-3,6-9,18H,4-5,10-13H2,1H3,(H,26,27)/b15-9-,16-7?,17-14?.
What are the key properties of N-[(4aZ)-10-methyl-8,9-dihydrobenzo[8]annulen-6-yl]-6-(2,2,2-trifluoroethyl)-2,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-amine?
N-[(4aZ)-10-methyl-8,9-dihydrobenzo[8]annulen-6-yl]-6-(2,2,2-trifluoroethyl)-2,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-amine has a molecular weight of 388.44 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aZ)-10-methyl-8,9-dihydrobenzo[8]annulen-6-yl]-6-(2,2,2-trifluoroethyl)-2,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 91610986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).