7-[(3aR,4S,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N,5-diphenylpyrrolo[2,3-d]pyrimidin-4-amine

C26H26N4O3 — CID 10813093

IUPAC7-[(3aR,4S,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N,5-diphenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESC[C@H]1O[C@H](n2cc(-c3ccccc3)c3c(Nc4ccccc4)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C26H26N4O3/c1-16-21-22(33-26(2,3)32-21)25(31-16)30-14-19(17-10-6-4-7-11-17)20-23(27-15-28-24(20)30)29-18-12-8-5-9-13-18/h4-16,21-22,25H,1-3H3,(H,27,28,29)/t16-,21-,22-,25+/m1/s1
InChIKeyGKKAWTVKYSGORA-FZDHVZJSSA-N
MW442.52 g/mol
LogP5.28
Rot. Bonds4

About 7-[(3aR,4S,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N,5-diphenylpyrrolo[2,3-d]pyrimidin-4-amine

7-[(3aR,4S,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N,5-diphenylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 10813093) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 7-[(3aR,4S,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N,5-diphenylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[(3aR,4S,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N,5-diphenylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID10813093
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name7-[(3aR,4S,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N,5-diphenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESC[C@H]1O[C@H](n2cc(-c3ccccc3)c3c(Nc4ccccc4)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C26H26N4O3/c1-16-21-22(33-26(2,3)32-21)25(31-16)30-14-19(17-10-6-4-7-11-17)20-23(27-15-28-24(20)30)29-18-12-8-5-9-13-18/h4-16,21-22,25H,1-3H3,(H,27,28,29)/t16-,21-,22-,25+/m1/s1
InChIKeyGKKAWTVKYSGORA-FZDHVZJSSA-N
XLogP5.28
TPSA70.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[(3aR,4S,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N,5-diphenylpyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(3aR,4S,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N,5-diphenylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[(3aR,4S,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N,5-diphenylpyrrolo[2,3-d]pyrimidin-4-amine (CID 10813093) is 7-[(3aR,4S,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N,5-diphenylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[(3aR,4S,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N,5-diphenylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[(3aR,4S,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N,5-diphenylpyrrolo[2,3-d]pyrimidin-4-amine is C[C@H]1O[C@H](n2cc(-c3ccccc3)c3c(Nc4ccccc4)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of 7-[(3aR,4S,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N,5-diphenylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is GKKAWTVKYSGORA-FZDHVZJSSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-16-21-22(33-26(2,3)32-21)25(31-16)30-14-19(17-10-6-4-7-11-17)20-23(27-15-28-24(20)30)29-18-12-8-5-9-13-18/h4-16,21-22,25H,1-3H3,(H,27,28,29)/t16-,21-,22-,25+/m1/s1.
What are the key properties of 7-[(3aR,4S,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N,5-diphenylpyrrolo[2,3-d]pyrimidin-4-amine?
7-[(3aR,4S,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N,5-diphenylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 442.52 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aR,4S,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N,5-diphenylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 10813093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).