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

C27H27F3N6O4 — CID 126637962

IUPACN'-[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
SMILESCN(C)/C=N/c1ncnc2c1ccn2[C@@H]1O[C@H](COc2cc3ncccc3cc2C(F)(F)F)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C27H27F3N6O4/c1-26(2)39-21-20(12-37-19-11-18-15(6-5-8-31-18)10-17(19)27(28,29)30)38-25(22(21)40-26)36-9-7-16-23(34-14-35(3)4)32-13-33-24(16)36/h5-11,13-14,20-22,25H,12H2,1-4H3/b34-14+/t20-,21-,22-,25-/m1/s1
InChIKeySKCQXDHTNNXJSB-HEYZZRCISA-N
MW556.55 g/mol
LogP4.72
Rot. Bonds6

About 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

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 (PubChem CID 126637962) has the molecular formula C27H27F3N6O4 and a molecular weight of 556.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[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
PubChem CID126637962
Molecular FormulaC27H27F3N6O4
Molecular Weight556.55 g/mol
Exact Mass556.20
IUPAC NameN'-[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
SMILESCN(C)/C=N/c1ncnc2c1ccn2[C@@H]1O[C@H](COc2cc3ncccc3cc2C(F)(F)F)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C27H27F3N6O4/c1-26(2)39-21-20(12-37-19-11-18-15(6-5-8-31-18)10-17(19)27(28,29)30)38-25(22(21)40-26)36-9-7-16-23(34-14-35(3)4)32-13-33-24(16)36/h5-11,13-14,20-22,25H,12H2,1-4H3/b34-14+/t20-,21-,22-,25-/m1/s1
InChIKeySKCQXDHTNNXJSB-HEYZZRCISA-N
XLogP4.72
TPSA96.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.55
LogP ≤ 54.72
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)/C=N/c1ncnc2c1ccn2[C@@H]1O[C@H](COc2cc3ncccc3cc2C(F)(F)F)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of 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?
The InChIKey is SKCQXDHTNNXJSB-HEYZZRCISA-N. The full InChI is InChI=1S/C27H27F3N6O4/c1-26(2)39-21-20(12-37-19-11-18-15(6-5-8-31-18)10-17(19)27(28,29)30)38-25(22(21)40-26)36-9-7-16-23(34-14-35(3)4)32-13-33-24(16)36/h5-11,13-14,20-22,25H,12H2,1-4H3/b34-14+/t20-,21-,22-,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 556.55 g/mol, XLogP of 4.72, 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)-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 is sourced from PubChem (CID 126637962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).