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

C26H27FN6O4 — CID 126637963

IUPACN'-[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
SMILESCN(C)/C=N/c1ncnc2c1ccn2[C@@H]1O[C@H](COc2ccc3cc(F)cnc3c2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C26H27FN6O4/c1-26(2)36-21-20(12-34-17-6-5-15-9-16(27)11-28-19(15)10-17)35-25(22(21)37-26)33-8-7-18-23(31-14-32(3)4)29-13-30-24(18)33/h5-11,13-14,20-22,25H,12H2,1-4H3/b31-14+/t20-,21-,22-,25-/m1/s1
InChIKeyGRKFLIYICBKDSC-ZMWQMJMBSA-N
MW506.54 g/mol
LogP3.84
Rot. Bonds6

About 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

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 (PubChem CID 126637963) has the molecular formula C26H27FN6O4 and a molecular weight of 506.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[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
PubChem CID126637963
Molecular FormulaC26H27FN6O4
Molecular Weight506.54 g/mol
Exact Mass506.21
IUPAC NameN'-[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
SMILESCN(C)/C=N/c1ncnc2c1ccn2[C@@H]1O[C@H](COc2ccc3cc(F)cnc3c2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C26H27FN6O4/c1-26(2)36-21-20(12-34-17-6-5-15-9-16(27)11-28-19(15)10-17)35-25(22(21)37-26)33-8-7-18-23(31-14-32(3)4)29-13-30-24(18)33/h5-11,13-14,20-22,25H,12H2,1-4H3/b31-14+/t20-,21-,22-,25-/m1/s1
InChIKeyGRKFLIYICBKDSC-ZMWQMJMBSA-N
XLogP3.84
TPSA96.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.54
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[(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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)/C=N/c1ncnc2c1ccn2[C@@H]1O[C@H](COc2ccc3cc(F)cnc3c2)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of 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?
The InChIKey is GRKFLIYICBKDSC-ZMWQMJMBSA-N. The full InChI is InChI=1S/C26H27FN6O4/c1-26(2)36-21-20(12-34-17-6-5-15-9-16(27)11-28-19(15)10-17)35-25(22(21)37-26)33-8-7-18-23(31-14-32(3)4)29-13-30-24(18)33/h5-11,13-14,20-22,25H,12H2,1-4H3/b31-14+/t20-,21-,22-,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 506.54 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126637963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).