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

C24H25ClN4O5 — CID 122669471

IUPAC2-[(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
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@H](n1ccc3c(N)ncnc31)O[C@H]2CC(=O)c1ccc(Cl)c(OC2CC2)c1
InChIInChI=1S/C24H25ClN4O5/c1-24(2)33-19-18(10-16(30)12-3-6-15(25)17(9-12)31-13-4-5-13)32-23(20(19)34-24)29-8-7-14-21(26)27-11-28-22(14)29/h3,6-9,11,13,18-20,23H,4-5,10H2,1-2H3,(H2,26,27,28)/t18-,19-,20+,23+/m0/s1
InChIKeyLYPWJSWGHNMFKA-XFGYDDDFSA-N
MW484.94 g/mol
LogP3.90
Rot. Bonds6

About 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

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 (PubChem CID 122669471) has the molecular formula C24H25ClN4O5 and a molecular weight of 484.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID122669471
Molecular FormulaC24H25ClN4O5
Molecular Weight484.94 g/mol
Exact Mass484.15
IUPAC Name2-[(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
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@H](n1ccc3c(N)ncnc31)O[C@H]2CC(=O)c1ccc(Cl)c(OC2CC2)c1
InChIInChI=1S/C24H25ClN4O5/c1-24(2)33-19-18(10-16(30)12-3-6-15(25)17(9-12)31-13-4-5-13)32-23(20(19)34-24)29-8-7-14-21(26)27-11-28-22(14)29/h3,6-9,11,13,18-20,23H,4-5,10H2,1-2H3,(H2,26,27,28)/t18-,19-,20+,23+/m0/s1
InChIKeyLYPWJSWGHNMFKA-XFGYDDDFSA-N
XLogP3.90
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.94
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2-methylpropanoate
CID 169132844
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
(1R)-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]-6-chloro-3,4-dihydro-1H-isochromen-3-ol
CID 139488502
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
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
[(4R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-formylbenzoate
CID 59824666
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
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
(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde;[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;deuterioethane
CID 165097278
7-[(3aR,4R,6R,6aR)-6-[(1S)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]-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,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1S)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]oxolane-3,4-diol
CID 159824173
tert-butyl 2-[1-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]pyrrolidin-3-yl]acetate
CID 158458477

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)O[C@@H]2[C@@H](O1)[C@H](n1ccc3c(N)ncnc31)O[C@H]2CC(=O)c1ccc(Cl)c(OC2CC2)c1.
What is the InChIKey of 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?
The InChIKey is LYPWJSWGHNMFKA-XFGYDDDFSA-N. The full InChI is InChI=1S/C24H25ClN4O5/c1-24(2)33-19-18(10-16(30)12-3-6-15(25)17(9-12)31-13-4-5-13)32-23(20(19)34-24)29-8-7-14-21(26)27-11-28-22(14)29/h3,6-9,11,13,18-20,23H,4-5,10H2,1-2H3,(H2,26,27,28)/t18-,19-,20+,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 484.94 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122669471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).