N'-[7-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide

C17H22ClN5O4 — CID 148754324

IUPACN'-[7-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)C=Nc1nc(Cl)nc2c1ccn2[C@@H]1O[C@H](CO)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C17H22ClN5O4/c1-17(2)26-11-10(7-24)25-15(12(11)27-17)23-6-5-9-13(19-8-22(3)4)20-16(18)21-14(9)23/h5-6,8,10-12,15,24H,7H2,1-4H3/t10-,11-,12-,15-/m1/s1
InChIKeyOFHRYMHBOUDTAV-RTWAVKEYSA-N
MW395.85 g/mol
LogP1.72
Rot. Bonds4

About N'-[7-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide

N'-[7-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide (PubChem CID 148754324) has the molecular formula C17H22ClN5O4 and a molecular weight of 395.85 g/mol. Its IUPAC name is N'-[7-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[7-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide
PubChem CID148754324
Molecular FormulaC17H22ClN5O4
Molecular Weight395.85 g/mol
Exact Mass395.14
IUPAC NameN'-[7-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)C=Nc1nc(Cl)nc2c1ccn2[C@@H]1O[C@H](CO)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C17H22ClN5O4/c1-17(2)26-11-10(7-24)25-15(12(11)27-17)23-6-5-9-13(19-8-22(3)4)20-16(18)21-14(9)23/h5-6,8,10-12,15,24H,7H2,1-4H3/t10-,11-,12-,15-/m1/s1
InChIKeyOFHRYMHBOUDTAV-RTWAVKEYSA-N
XLogP1.72
TPSA94.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-[7-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3aR,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 162017909
N'-[9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N,N-dimethylmethanimidamide
CID 54454886
N'-[9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N,N-dimethylmethanimidamide
CID 15477022
N'-[7-[(3aR,4R,6R,6aR)-6-[(3-fluoroquinolin-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-yl]-N,N-dimethylmethanimidamide
CID 126637963
N'-[9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-cyclopentyloxypurin-6-yl]-N,N-dimethylmethanimidamide
CID 68933159
N'-[7-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[[6-(trifluoromethyl)quinolin-7-yl]oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide
CID 126637962
(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-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine
CID 159608400
[(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
1-[(3aR,4S,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 11880508
[(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;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]-4-chloropyrrolo[2,3-d]pyrimidine;naphthalen-2-ol
CID 158407283
[(3aR,4R,6R,6aR)-4-[6-chloro-4-(cyclopropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 171158878

Frequently Asked Questions

What is the IUPAC name of N'-[7-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[7-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide (CID 148754324) is N'-[7-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[7-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[7-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide is CN(C)C=Nc1nc(Cl)nc2c1ccn2[C@@H]1O[C@H](CO)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of N'-[7-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide?
The InChIKey is OFHRYMHBOUDTAV-RTWAVKEYSA-N. The full InChI is InChI=1S/C17H22ClN5O4/c1-17(2)26-11-10(7-24)25-15(12(11)27-17)23-6-5-9-13(19-8-22(3)4)20-16(18)21-14(9)23/h5-6,8,10-12,15,24H,7H2,1-4H3/t10-,11-,12-,15-/m1/s1.
What are the key properties of N'-[7-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide?
N'-[7-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide has a molecular weight of 395.85 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[7-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 148754324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).