7-[[(3aR,4R,6R,6aR)-4-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-bromoquinolin-2-amine

C25H26BrN5O4 — CID 161099115

IUPAC7-[[(3aR,4R,6R,6aR)-4-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-bromoquinolin-2-amine
SMILESCCc1ncnc2c1ccn2[C@@H]1O[C@H](COc2ccc3cc(Br)c(N)nc3c2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C25H26BrN5O4/c1-4-17-15-7-8-31(23(15)29-12-28-17)24-21-20(34-25(2,3)35-21)19(33-24)11-32-14-6-5-13-9-16(26)22(27)30-18(13)10-14/h5-10,12,19-21,24H,4,11H2,1-3H3,(H2,27,30)/t19-,20-,21-,24-/m1/s1
InChIKeyUIEQEXRMAWFRSN-GECPAALWSA-N
MW540.42 g/mol
LogP4.38
Rot. Bonds5

About 7-[[(3aR,4R,6R,6aR)-4-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-bromoquinolin-2-amine

7-[[(3aR,4R,6R,6aR)-4-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-bromoquinolin-2-amine (PubChem CID 161099115) has the molecular formula C25H26BrN5O4 and a molecular weight of 540.42 g/mol. Its IUPAC name is 7-[[(3aR,4R,6R,6aR)-4-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-bromoquinolin-2-amine.

Molecular Properties

Compound Name7-[[(3aR,4R,6R,6aR)-4-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-bromoquinolin-2-amine
PubChem CID161099115
Molecular FormulaC25H26BrN5O4
Molecular Weight540.42 g/mol
Exact Mass539.12
IUPAC Name7-[[(3aR,4R,6R,6aR)-4-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-bromoquinolin-2-amine
SMILESCCc1ncnc2c1ccn2[C@@H]1O[C@H](COc2ccc3cc(Br)c(N)nc3c2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C25H26BrN5O4/c1-4-17-15-7-8-31(23(15)29-12-28-17)24-21-20(34-25(2,3)35-21)19(33-24)11-32-14-6-5-13-9-16(26)22(27)30-18(13)10-14/h5-10,12,19-21,24H,4,11H2,1-3H3,(H2,27,30)/t19-,20-,21-,24-/m1/s1
InChIKeyUIEQEXRMAWFRSN-GECPAALWSA-N
XLogP4.38
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.42
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[[(3aR,4R,6R,6aR)-4-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-bromoquinolin-2-amine 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
7-[[(3aR,4R,6R,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-6-yl]methoxy]-3-bromoquinolin-2-amine
CID 146348256
(2R,3S,4R,5R)-2-[(2-aminoquinolin-7-yl)oxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 157467125
7-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-methoxyquinoline
CID 163890523
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
7-[[(3aR,4R,6R)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-N-tritylquinolin-2-amine
CID 140961311
[(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
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
(2R,3R,4R,5S)-5-[(2-amino-3-fluoroquinolin-7-yl)oxymethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-3-ol
CID 155185658
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
(2R,3S,4R,5R)-2-[(2-aminoquinolin-7-yl)oxymethyl]-5-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 140901665
7-[2-[(3aR,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]ethyl]-3-chloroquinolin-2-amine
CID 170081174

Frequently Asked Questions

What is the IUPAC name of 7-[[(3aR,4R,6R,6aR)-4-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-bromoquinolin-2-amine?
The IUPAC name of 7-[[(3aR,4R,6R,6aR)-4-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-bromoquinolin-2-amine (CID 161099115) is 7-[[(3aR,4R,6R,6aR)-4-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-bromoquinolin-2-amine.
What is the SMILES notation for 7-[[(3aR,4R,6R,6aR)-4-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-bromoquinolin-2-amine?
The canonical SMILES for 7-[[(3aR,4R,6R,6aR)-4-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-bromoquinolin-2-amine is CCc1ncnc2c1ccn2[C@@H]1O[C@H](COc2ccc3cc(Br)c(N)nc3c2)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of 7-[[(3aR,4R,6R,6aR)-4-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-bromoquinolin-2-amine?
The InChIKey is UIEQEXRMAWFRSN-GECPAALWSA-N. The full InChI is InChI=1S/C25H26BrN5O4/c1-4-17-15-7-8-31(23(15)29-12-28-17)24-21-20(34-25(2,3)35-21)19(33-24)11-32-14-6-5-13-9-16(26)22(27)30-18(13)10-14/h5-10,12,19-21,24H,4,11H2,1-3H3,(H2,27,30)/t19-,20-,21-,24-/m1/s1.
What are the key properties of 7-[[(3aR,4R,6R,6aR)-4-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-bromoquinolin-2-amine?
7-[[(3aR,4R,6R,6aR)-4-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-bromoquinolin-2-amine has a molecular weight of 540.42 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(3aR,4R,6R,6aR)-4-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-bromoquinolin-2-amine is sourced from PubChem (CID 161099115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).