7-[(3aR,6R,6aS)-4-[2-[5-(difluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine

C26H29F2N5O2 — CID 155399524

IUPAC7-[(3aR,6R,6aS)-4-[2-[5-(difluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)C(CCc1ccc(C(F)F)c3c1CNCC3)=C[C@H]2n1ccc2c(N)ncnc21
InChIInChI=1S/C26H29F2N5O2/c1-26(2)34-21-15(4-3-14-5-6-17(23(27)28)16-7-9-30-12-19(14)16)11-20(22(21)35-26)33-10-8-18-24(29)31-13-32-25(18)33/h5-6,8,10-11,13,20-23,30H,3-4,7,9,12H2,1-2H3,(H2,29,31,32)/t20-,21-,22+/m1/s1
InChIKeyFSFFTSHKVLGYFP-VSKRKVRLSA-N
MW481.55 g/mol
LogP4.23
Rot. Bonds5

About 7-[(3aR,6R,6aS)-4-[2-[5-(difluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine

7-[(3aR,6R,6aS)-4-[2-[5-(difluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 155399524) has the molecular formula C26H29F2N5O2 and a molecular weight of 481.55 g/mol. Its IUPAC name is 7-[(3aR,6R,6aS)-4-[2-[5-(difluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[(3aR,6R,6aS)-4-[2-[5-(difluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID155399524
Molecular FormulaC26H29F2N5O2
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC Name7-[(3aR,6R,6aS)-4-[2-[5-(difluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)C(CCc1ccc(C(F)F)c3c1CNCC3)=C[C@H]2n1ccc2c(N)ncnc21
InChIInChI=1S/C26H29F2N5O2/c1-26(2)34-21-15(4-3-14-5-6-17(23(27)28)16-7-9-30-12-19(14)16)11-20(22(21)35-26)33-10-8-18-24(29)31-13-32-25(18)33/h5-6,8,10-11,13,20-23,30H,3-4,7,9,12H2,1-2H3,(H2,29,31,32)/t20-,21-,22+/m1/s1
InChIKeyFSFFTSHKVLGYFP-VSKRKVRLSA-N
XLogP4.23
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7-[(3aR,6R,6aS)-4-[2-[5-(difluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

7-[(3aR,6R,6aS)-4-[2-[6-(difluoromethyl)-5-fluoro-4-methylisoquinolin-8-yl]ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 163281990
(1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]ethyl]cyclopent-3-ene-1,2-diol
CID 175573669
7-[2-[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-bromo-5-fluoroquinolin-2-amine
CID 138748480
7-[2-[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-N-cyclobutylquinolin-2-amine
CID 138748160
7-[3-[2-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]cyclopent-2-en-1-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 155738667
(1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-[6-(difluoromethyl)-5-fluoro-3-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl]ethyl]cyclopent-3-ene-1,2-diol
CID 175573675
7-[(3aR,6R,6aS)-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloropyrrolo[2,3-d]pyrimidine
CID 155399344
[(3aR,6R,6aS)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methanol
CID 138688008
7-[(3aR,6R,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-methylpyrrolo[2,3-d]pyrimidine;7-[(3aR,6R,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidine
CID 162083093
[6-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methanol
CID 13118249
7-[2-[(3aR,6R,6aS)-2,2-dimethyl-6-pyrrolo[2,3-b]pyridin-1-yl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloro-8-fluoroquinolin-2-amine
CID 164933571
7-N-[[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methyl]-2-N-[(4-methoxyphenyl)methyl]-7-N-methyl-6,7-dihydroquinoline-2,7-diamine
CID 138748165

Frequently Asked Questions

What is the IUPAC name of 7-[(3aR,6R,6aS)-4-[2-[5-(difluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[(3aR,6R,6aS)-4-[2-[5-(difluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 155399524) is 7-[(3aR,6R,6aS)-4-[2-[5-(difluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[(3aR,6R,6aS)-4-[2-[5-(difluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[(3aR,6R,6aS)-4-[2-[5-(difluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine is CC1(C)O[C@@H]2[C@H](O1)C(CCc1ccc(C(F)F)c3c1CNCC3)=C[C@H]2n1ccc2c(N)ncnc21.
What is the InChIKey of 7-[(3aR,6R,6aS)-4-[2-[5-(difluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is FSFFTSHKVLGYFP-VSKRKVRLSA-N. The full InChI is InChI=1S/C26H29F2N5O2/c1-26(2)34-21-15(4-3-14-5-6-17(23(27)28)16-7-9-30-12-19(14)16)11-20(22(21)35-26)33-10-8-18-24(29)31-13-32-25(18)33/h5-6,8,10-11,13,20-23,30H,3-4,7,9,12H2,1-2H3,(H2,29,31,32)/t20-,21-,22+/m1/s1.
What are the key properties of 7-[(3aR,6R,6aS)-4-[2-[5-(difluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-[(3aR,6R,6aS)-4-[2-[5-(difluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 481.55 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aR,6R,6aS)-4-[2-[5-(difluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155399524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).