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

C27H29BrN6O2 — CID 155334533

IUPAC7-[[(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
SMILESCC1(C)O[C@H]2[C@H](n3ccc4c(N)ncnc43)CC3(CC(Cc4ccc5cc(Br)c(N)nc5c4)C3)[C@H]2O1
InChIInChI=1S/C27H29BrN6O2/c1-26(2)35-21-20(34-6-5-17-23(29)31-13-32-25(17)34)12-27(22(21)36-26)10-15(11-27)7-14-3-4-16-9-18(28)24(30)33-19(16)8-14/h3-6,8-9,13,15,20-22H,7,10-12H2,1-2H3,(H2,30,33)(H2,29,31,32)/t15?,20-,21+,22+,27?/m1/s1
InChIKeyGGGGZAVCMIRSIR-UIXGAIMKSA-N
MW549.47 g/mol
LogP5.01
Rot. Bonds3

About 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

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 (PubChem CID 155334533) has the molecular formula C27H29BrN6O2 and a molecular weight of 549.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[[(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
PubChem CID155334533
Molecular FormulaC27H29BrN6O2
Molecular Weight549.47 g/mol
Exact Mass548.15
IUPAC Name7-[[(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
SMILESCC1(C)O[C@H]2[C@H](n3ccc4c(N)ncnc43)CC3(CC(Cc4ccc5cc(Br)c(N)nc5c4)C3)[C@H]2O1
InChIInChI=1S/C27H29BrN6O2/c1-26(2)35-21-20(34-6-5-17-23(29)31-13-32-25(17)34)12-27(22(21)36-26)10-15(11-27)7-14-3-4-16-9-18(28)24(30)33-19(16)8-14/h3-6,8-9,13,15,20-22H,7,10-12H2,1-2H3,(H2,30,33)(H2,29,31,32)/t15?,20-,21+,22+,27?/m1/s1
InChIKeyGGGGZAVCMIRSIR-UIXGAIMKSA-N
XLogP5.01
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.47
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

7-[(3aR,6R,6aS)-3'-(1,3-benzothiazol-5-ylmethyl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,1'-cyclobutane]-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 138741610
7-[2-[(3aR,4S,6R,6aS)-6-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-bromoquinolin-2-amine
CID 155623311
(1R,2R,4S)-4-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol
CID 170402952
1-[[(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]-6-chloropyridin-2-one
CID 155335098
7-[(3aR,4R,6R,6aS)-1',2,2-trimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,3'-cyclobutene]-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 166881992
(1S,2R,3R,5R)-3-[1-(2-amino-3-bromoquinolin-7-yl)propan-2-yl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynylcyclopentane-1,2-diol
CID 138748179
7-[2-[(3aS,4R,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloro-5-fluoroquinolin-2-amine
CID 155164875
7-[(3aS,4S,6R,6aS)-4-ethenyl-4-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 155165020
7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]propyl]-3-bromoquinolin-2-amine
CID 167150393
pentyl N-[7-[2-[(3aR,4S,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]quinolin-2-yl]carbamate
CID 164730711
(2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)spiro[4.4]nonane-3,4-diol
CID 155158366
7-[2-[(3aS,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-[(E)-2-ethoxyethenyl]quinolin-2-amine
CID 164710872

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)O[C@H]2[C@H](n3ccc4c(N)ncnc43)CC3(CC(Cc4ccc5cc(Br)c(N)nc5c4)C3)[C@H]2O1.
What is the InChIKey of 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?
The InChIKey is GGGGZAVCMIRSIR-UIXGAIMKSA-N. The full InChI is InChI=1S/C27H29BrN6O2/c1-26(2)35-21-20(34-6-5-17-23(29)31-13-32-25(17)34)12-27(22(21)36-26)10-15(11-27)7-14-3-4-16-9-18(28)24(30)33-19(16)8-14/h3-6,8-9,13,15,20-22H,7,10-12H2,1-2H3,(H2,30,33)(H2,29,31,32)/t15?,20-,21+,22+,27?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 549.47 g/mol, XLogP of 5.01, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155334533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).