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

C23H21BrClN5O3S — CID 146348256

IUPAC7-[[(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
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](COc1ccc3cc(Br)c(N)nc3c1)S[C@H]2n1ccc2c(Cl)ncnc21
InChIInChI=1S/C23H21BrClN5O3S/c1-23(2)32-17-16(9-31-12-4-3-11-7-14(24)20(26)29-15(11)8-12)34-22(18(17)33-23)30-6-5-13-19(25)27-10-28-21(13)30/h3-8,10,16-18,22H,9H2,1-2H3,(H2,26,29)/t16-,17-,18-,22-/m1/s1
InChIKeyXRZWJSQOJSPCME-OZQHCQBDSA-N
MW562.88 g/mol
LogP5.19
Rot. Bonds4

About 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

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 (PubChem CID 146348256) has the molecular formula C23H21BrClN5O3S and a molecular weight of 562.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[[(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
PubChem CID146348256
Molecular FormulaC23H21BrClN5O3S
Molecular Weight562.88 g/mol
Exact Mass561.02
IUPAC Name7-[[(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
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](COc1ccc3cc(Br)c(N)nc3c1)S[C@H]2n1ccc2c(Cl)ncnc21
InChIInChI=1S/C23H21BrClN5O3S/c1-23(2)32-17-16(9-31-12-4-3-11-7-14(24)20(26)29-15(11)8-12)34-22(18(17)33-23)30-6-5-13-19(25)27-10-28-21(13)30/h3-8,10,16-18,22H,9H2,1-2H3,(H2,26,29)/t16-,17-,18-,22-/m1/s1
InChIKeyXRZWJSQOJSPCME-OZQHCQBDSA-N
XLogP5.19
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.88
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
(2R,3S,4R,5R)-2-[[3-chloro-2-(dimethylamino)quinolin-7-yl]oxymethyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)thiolane-3,4-diol
CID 159232679
(3S,4R,5R)-2-[[3-bromo-2-(dimethylamino)quinolin-7-yl]oxymethyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-methylthiolane-3,4-diol
CID 162464788
7-[[(3aR,6R,6aS)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methoxy]-N-methylquinolin-2-amine
CID 138688344
7-[(3aR,4R,6aS)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine
CID 146347428
7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-chloroquinolin-2-amine;7-bromo-3-chloroquinolin-2-amine
CID 160823830
[(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
7-[[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,3'-cyclobutane]-1'-yl]methyl]-3-bromoquinolin-2-amine
CID 155334533
(2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)spiro[4.4]nonane-3,4-diol
CID 155158365
(1S,2R,5R)-3-[(2-amino-3-bromoquinolin-7-yl)oxymethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(fluoromethyl)cyclopentane-1,2-diol
CID 166027648
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-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(quinolin-7-yloxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 126637992

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)O[C@@H]2[C@H](O1)[C@@H](COc1ccc3cc(Br)c(N)nc3c1)S[C@H]2n1ccc2c(Cl)ncnc21.
What is the InChIKey of 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?
The InChIKey is XRZWJSQOJSPCME-OZQHCQBDSA-N. The full InChI is InChI=1S/C23H21BrClN5O3S/c1-23(2)32-17-16(9-31-12-4-3-11-7-14(24)20(26)29-15(11)8-12)34-22(18(17)33-23)30-6-5-13-19(25)27-10-28-21(13)30/h3-8,10,16-18,22H,9H2,1-2H3,(H2,26,29)/t16-,17-,18-,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 562.88 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146348256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).