(2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol

C24H24BrN5O3 — CID 146346302

IUPAC(2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@@H]2[C@H](Cc3ccc4cc(Br)c(N)nc4c3)CC[C@]2(O)[C@H]1O
InChIInChI=1S/C24H24BrN5O3/c1-12-16-5-7-30(22(16)28-11-27-12)23-19(31)24(32)6-4-15(20(24)33-23)8-13-2-3-14-10-17(25)21(26)29-18(14)9-13/h2-3,5,7,9-11,15,19-20,23,31-32H,4,6,8H2,1H3,(H2,26,29)/t15-,19-,20+,23+,24-/m0/s1
InChIKeyCHFDOIQYYQBEKE-BNQFTCSMSA-N
MW510.39 g/mol
LogP3.27
Rot. Bonds3

About (2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol

(2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol (PubChem CID 146346302) has the molecular formula C24H24BrN5O3 and a molecular weight of 510.39 g/mol. Its IUPAC name is (2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol.

Molecular Properties

Compound Name(2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol
PubChem CID146346302
Molecular FormulaC24H24BrN5O3
Molecular Weight510.39 g/mol
Exact Mass509.11
IUPAC Name(2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@@H]2[C@H](Cc3ccc4cc(Br)c(N)nc4c3)CC[C@]2(O)[C@H]1O
InChIInChI=1S/C24H24BrN5O3/c1-12-16-5-7-30(22(16)28-11-27-12)23-19(31)24(32)6-4-15(20(24)33-23)8-13-2-3-14-10-17(25)21(26)29-18(14)9-13/h2-3,5,7,9-11,15,19-20,23,31-32H,4,6,8H2,1H3,(H2,26,29)/t15-,19-,20+,23+,24-/m0/s1
InChIKeyCHFDOIQYYQBEKE-BNQFTCSMSA-N
XLogP3.27
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.39
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol 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 (2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol?
The IUPAC name of (2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol (CID 146346302) is (2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol.
What is the SMILES notation for (2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol?
The canonical SMILES for (2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol is Cc1ncnc2c1ccn2[C@@H]1O[C@@H]2[C@H](Cc3ccc4cc(Br)c(N)nc4c3)CC[C@]2(O)[C@H]1O.
What is the InChIKey of (2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol?
The InChIKey is CHFDOIQYYQBEKE-BNQFTCSMSA-N. The full InChI is InChI=1S/C24H24BrN5O3/c1-12-16-5-7-30(22(16)28-11-27-12)23-19(31)24(32)6-4-15(20(24)33-23)8-13-2-3-14-10-17(25)21(26)29-18(14)9-13/h2-3,5,7,9-11,15,19-20,23,31-32H,4,6,8H2,1H3,(H2,26,29)/t15-,19-,20+,23+,24-/m0/s1.
What are the key properties of (2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol?
(2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol has a molecular weight of 510.39 g/mol, XLogP of 3.27, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol is sourced from PubChem (CID 146346302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).