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

C26H33F3N6O3 — CID 162547847

IUPAC7-[(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
SMILESCOC[C@H]1C[C@@H](n2ccc3c(N[C@H]4CCN(C5CC=C(C(F)(F)F)C=N5)C4)ncnc32)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C26H33F3N6O3/c1-25(2)37-21-15(13-36-3)10-19(22(21)38-25)35-9-7-18-23(31-14-32-24(18)35)33-17-6-8-34(12-17)20-5-4-16(11-30-20)26(27,28)29/h4,7,9,11,14-15,17,19-22H,5-6,8,10,12-13H2,1-3H3,(H,31,32,33)/t15-,17+,19-,20?,21-,22+/m1/s1
InChIKeyAJZOQBBWAXHKEG-VRDWCDIMSA-N
MW534.58 g/mol
LogP3.93
Rot. Bonds6

About 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

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 (PubChem CID 162547847) has the molecular formula C26H33F3N6O3 and a molecular weight of 534.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(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
PubChem CID162547847
Molecular FormulaC26H33F3N6O3
Molecular Weight534.58 g/mol
Exact Mass534.26
IUPAC Name7-[(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
SMILESCOC[C@H]1C[C@@H](n2ccc3c(N[C@H]4CCN(C5CC=C(C(F)(F)F)C=N5)C4)ncnc32)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C26H33F3N6O3/c1-25(2)37-21-15(13-36-3)10-19(22(21)38-25)35-9-7-18-23(31-14-32-24(18)35)33-17-6-8-34(12-17)20-5-4-16(11-30-20)26(27,28)29/h4,7,9,11,14-15,17,19-22H,5-6,8,10,12-13H2,1-3H3,(H,31,32,33)/t15-,17+,19-,20?,21-,22+/m1/s1
InChIKeyAJZOQBBWAXHKEG-VRDWCDIMSA-N
XLogP3.93
TPSA86.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.58
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC[C@H]1C[C@@H](n2ccc3c(N[C@H]4CCN(C5CC=C(C(F)(F)F)C=N5)C4)ncnc32)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of 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?
The InChIKey is AJZOQBBWAXHKEG-VRDWCDIMSA-N. The full InChI is InChI=1S/C26H33F3N6O3/c1-25(2)37-21-15(13-36-3)10-19(22(21)38-25)35-9-7-18-23(31-14-32-24(18)35)33-17-6-8-34(12-17)20-5-4-16(11-30-20)26(27,28)29/h4,7,9,11,14-15,17,19-22H,5-6,8,10,12-13H2,1-3H3,(H,31,32,33)/t15-,17+,19-,20?,21-,22+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 534.58 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162547847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).