7-[(3aR,4R,6R,6aR)-6-[[2-(aminomethyl)-5,5-difluoropiperidin-1-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine

C20H28F2N6O3 — CID 130418590

IUPAC7-[(3aR,4R,6R,6aR)-6-[[2-(aminomethyl)-5,5-difluoropiperidin-1-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CN1CC(F)(F)CCC1CN)O[C@H]2n1ccc2c(N)ncnc21
InChIInChI=1S/C20H28F2N6O3/c1-19(2)30-14-13(8-27-9-20(21,22)5-3-11(27)7-23)29-18(15(14)31-19)28-6-4-12-16(24)25-10-26-17(12)28/h4,6,10-11,13-15,18H,3,5,7-9,23H2,1-2H3,(H2,24,25,26)/t11?,13-,14-,15-,18-/m1/s1
InChIKeyYGDBEMLFVDLSMD-LUTUHQDASA-N
MW438.48 g/mol
LogP1.49
Rot. Bonds4

About 7-[(3aR,4R,6R,6aR)-6-[[2-(aminomethyl)-5,5-difluoropiperidin-1-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine

7-[(3aR,4R,6R,6aR)-6-[[2-(aminomethyl)-5,5-difluoropiperidin-1-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 130418590) has the molecular formula C20H28F2N6O3 and a molecular weight of 438.48 g/mol. Its IUPAC name is 7-[(3aR,4R,6R,6aR)-6-[[2-(aminomethyl)-5,5-difluoropiperidin-1-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[(3aR,4R,6R,6aR)-6-[[2-(aminomethyl)-5,5-difluoropiperidin-1-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID130418590
Molecular FormulaC20H28F2N6O3
Molecular Weight438.48 g/mol
Exact Mass438.22
IUPAC Name7-[(3aR,4R,6R,6aR)-6-[[2-(aminomethyl)-5,5-difluoropiperidin-1-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CN1CC(F)(F)CCC1CN)O[C@H]2n1ccc2c(N)ncnc21
InChIInChI=1S/C20H28F2N6O3/c1-19(2)30-14-13(8-27-9-20(21,22)5-3-11(27)7-23)29-18(15(14)31-19)28-6-4-12-16(24)25-10-26-17(12)28/h4,6,10-11,13-15,18H,3,5,7-9,23H2,1-2H3,(H2,24,25,26)/t11?,13-,14-,15-,18-/m1/s1
InChIKeyYGDBEMLFVDLSMD-LUTUHQDASA-N
XLogP1.49
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-[(3aR,4R,6R,6aR)-6-[[2-(aminomethyl)-5,5-difluoropiperidin-1-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

tert-butyl 3-[(2R)-1-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoate
CID 160973949
[1-[[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-methoxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl]-5,5-difluoropiperidin-2-yl]methanol
CID 155122379
tert-butyl N-[[(3R)-4-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]morpholin-3-yl]methyl]carbamate
CID 130418559
7-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(naphthalen-2-yloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 126637637
7-[(3aR,4R,6R,6aR)-6-(isoquinolin-8-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 126637658
tert-butyl 8-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-oxa-1,8-diazaspiro[5.5]undecane-1-carboxylate
CID 130418578
2-[(3aR,4R,6S,6aS)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(4-chloro-3-cyclopropyloxyphenyl)ethanone
CID 122669471
[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 176778134
7-[(3aR,4R,6R,6aR)-6-[(3-cyclopropylquinolin-7-yl)oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3-cyclopropylquinolin-7-yl)oxymethyl]oxolane-3,4-diol
CID 160948930
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3,3-difluoro-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolane-3,4-diol
CID 130418785
[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[4-(trifluoromethyl)phenyl]methanol
CID 122669390
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3,3-difluoro-8-(3-methylbutyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolane-3,4-diol
CID 130418991

Frequently Asked Questions

What is the IUPAC name of 7-[(3aR,4R,6R,6aR)-6-[[2-(aminomethyl)-5,5-difluoropiperidin-1-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[(3aR,4R,6R,6aR)-6-[[2-(aminomethyl)-5,5-difluoropiperidin-1-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 130418590) is 7-[(3aR,4R,6R,6aR)-6-[[2-(aminomethyl)-5,5-difluoropiperidin-1-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[(3aR,4R,6R,6aR)-6-[[2-(aminomethyl)-5,5-difluoropiperidin-1-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[(3aR,4R,6R,6aR)-6-[[2-(aminomethyl)-5,5-difluoropiperidin-1-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CN1CC(F)(F)CCC1CN)O[C@H]2n1ccc2c(N)ncnc21.
What is the InChIKey of 7-[(3aR,4R,6R,6aR)-6-[[2-(aminomethyl)-5,5-difluoropiperidin-1-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is YGDBEMLFVDLSMD-LUTUHQDASA-N. The full InChI is InChI=1S/C20H28F2N6O3/c1-19(2)30-14-13(8-27-9-20(21,22)5-3-11(27)7-23)29-18(15(14)31-19)28-6-4-12-16(24)25-10-26-17(12)28/h4,6,10-11,13-15,18H,3,5,7-9,23H2,1-2H3,(H2,24,25,26)/t11?,13-,14-,15-,18-/m1/s1.
What are the key properties of 7-[(3aR,4R,6R,6aR)-6-[[2-(aminomethyl)-5,5-difluoropiperidin-1-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-[(3aR,4R,6R,6aR)-6-[[2-(aminomethyl)-5,5-difluoropiperidin-1-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 438.48 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aR,4R,6R,6aR)-6-[[2-(aminomethyl)-5,5-difluoropiperidin-1-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 130418590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).