9-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]purin-6-amine

C25H30F3N7O3 — CID 59062051

IUPAC9-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]purin-6-amine
SMILESCOC[C@H]1C[C@@H](n2cnc3c(N[C@H]4CCN(c5ccc(C(F)(F)F)cn5)C4)ncnc32)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C25H30F3N7O3/c1-24(2)37-20-14(11-36-3)8-17(21(20)38-24)35-13-32-19-22(30-12-31-23(19)35)33-16-6-7-34(10-16)18-5-4-15(9-29-18)25(26,27)28/h4-5,9,12-14,16-17,20-21H,6-8,10-11H2,1-3H3,(H,30,31,33)/t14-,16+,17-,20-,21+/m1/s1
InChIKeyVBSHKKCUBRUION-VNGVDIOXSA-N
MW533.56 g/mol
LogP3.66
Rot. Bonds6

About 9-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]purin-6-amine

9-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]purin-6-amine (PubChem CID 59062051) has the molecular formula C25H30F3N7O3 and a molecular weight of 533.56 g/mol. Its IUPAC name is 9-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]purin-6-amine.

Molecular Properties

Compound Name9-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]purin-6-amine
PubChem CID59062051
Molecular FormulaC25H30F3N7O3
Molecular Weight533.56 g/mol
Exact Mass533.24
IUPAC Name9-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]purin-6-amine
SMILESCOC[C@H]1C[C@@H](n2cnc3c(N[C@H]4CCN(c5ccc(C(F)(F)F)cn5)C4)ncnc32)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C25H30F3N7O3/c1-24(2)37-20-14(11-36-3)8-17(21(20)38-24)35-13-32-19-22(30-12-31-23(19)35)33-16-6-7-34(10-16)18-5-4-15(9-29-18)25(26,27)28/h4-5,9,12-14,16-17,20-21H,6-8,10-11H2,1-3H3,(H,30,31,33)/t14-,16+,17-,20-,21+/m1/s1
InChIKeyVBSHKKCUBRUION-VNGVDIOXSA-N
XLogP3.66
TPSA99.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.56
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 9-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]purin-6-amine with MolForge

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Related Compounds

(3S,4R,5R)-2-(methoxymethyl)-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol
CID 154332523
3-(propan-2-yloxymethyl)-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol
CID 70341720
2,2-dimethyl-N-propan-2-yl-4-[6-[[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide
CID 18725697
(3aS,4R,6S,6aR)-2,2-dimethyl-N-propan-2-yl-4-[6-[[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide
CID 162578614
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol
CID 10116737
7-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(3S)-1-[5-(trifluoromethyl)-2,3-dihydropyridin-2-yl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 162547847
9-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-6-(iodomethyl)purine
CID 89391028
(1R,2S,5R)-3-[6-[[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 10225572
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol
CID 18725647
(1S,2R,3R)-3-(hydroxymethyl)-5-[6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol
CID 10179829
[3-[6-[[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentyl]methanol
CID 142185182
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-methylsulfanyl-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol
CID 18725646

Frequently Asked Questions

What is the IUPAC name of 9-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]purin-6-amine?
The IUPAC name of 9-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]purin-6-amine (CID 59062051) is 9-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]purin-6-amine.
What is the SMILES notation for 9-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]purin-6-amine?
The canonical SMILES for 9-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]purin-6-amine is COC[C@H]1C[C@@H](n2cnc3c(N[C@H]4CCN(c5ccc(C(F)(F)F)cn5)C4)ncnc32)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of 9-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]purin-6-amine?
The InChIKey is VBSHKKCUBRUION-VNGVDIOXSA-N. The full InChI is InChI=1S/C25H30F3N7O3/c1-24(2)37-20-14(11-36-3)8-17(21(20)38-24)35-13-32-19-22(30-12-31-23(19)35)33-16-6-7-34(10-16)18-5-4-15(9-29-18)25(26,27)28/h4-5,9,12-14,16-17,20-21H,6-8,10-11H2,1-3H3,(H,30,31,33)/t14-,16+,17-,20-,21+/m1/s1.
What are the key properties of 9-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]purin-6-amine?
9-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]purin-6-amine has a molecular weight of 533.56 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]purin-6-amine is sourced from PubChem (CID 59062051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).