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

C26H28BrN5O3 — CID 146346367

IUPAC(2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)methyl]-2-(4-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol
SMILESCC(C)c1ncnc2c1ccn2[C@@H]1O[C@@H]2[C@H](Cc3ccc4cc(Br)c(N)nc4c3)CC[C@]2(O)[C@H]1O
InChIInChI=1S/C26H28BrN5O3/c1-13(2)20-17-6-8-32(24(17)30-12-29-20)25-21(33)26(34)7-5-16(22(26)35-25)9-14-3-4-15-11-18(27)23(28)31-19(15)10-14/h3-4,6,8,10-13,16,21-22,25,33-34H,5,7,9H2,1-2H3,(H2,28,31)/t16-,21-,22+,25+,26-/m0/s1
InChIKeyAZVDZIMIWQSRLE-CSFAFAEBSA-N
MW538.45 g/mol
LogP4.09
Rot. Bonds4

About (2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)methyl]-2-(4-propan-2-ylpyrrolo[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-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol (PubChem CID 146346367) has the molecular formula C26H28BrN5O3 and a molecular weight of 538.45 g/mol. Its IUPAC name is (2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)methyl]-2-(4-propan-2-ylpyrrolo[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-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol
PubChem CID146346367
Molecular FormulaC26H28BrN5O3
Molecular Weight538.45 g/mol
Exact Mass537.14
IUPAC Name(2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)methyl]-2-(4-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol
SMILESCC(C)c1ncnc2c1ccn2[C@@H]1O[C@@H]2[C@H](Cc3ccc4cc(Br)c(N)nc4c3)CC[C@]2(O)[C@H]1O
InChIInChI=1S/C26H28BrN5O3/c1-13(2)20-17-6-8-32(24(17)30-12-29-20)25-21(33)26(34)7-5-16(22(26)35-25)9-14-3-4-15-11-18(27)23(28)31-19(15)10-14/h3-4,6,8,10-13,16,21-22,25,33-34H,5,7,9H2,1-2H3,(H2,28,31)/t16-,21-,22+,25+,26-/m0/s1
InChIKeyAZVDZIMIWQSRLE-CSFAFAEBSA-N
XLogP4.09
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.45
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)methyl]-2-(4-propan-2-ylpyrrolo[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-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol (CID 146346367) is (2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)methyl]-2-(4-propan-2-ylpyrrolo[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-propan-2-ylpyrrolo[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-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol is CC(C)c1ncnc2c1ccn2[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-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol?
The InChIKey is AZVDZIMIWQSRLE-CSFAFAEBSA-N. The full InChI is InChI=1S/C26H28BrN5O3/c1-13(2)20-17-6-8-32(24(17)30-12-29-20)25-21(33)26(34)7-5-16(22(26)35-25)9-14-3-4-15-11-18(27)23(28)31-19(15)10-14/h3-4,6,8,10-13,16,21-22,25,33-34H,5,7,9H2,1-2H3,(H2,28,31)/t16-,21-,22+,25+,26-/m0/s1.
What are the key properties of (2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)methyl]-2-(4-propan-2-ylpyrrolo[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-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol has a molecular weight of 538.45 g/mol, XLogP of 4.09, 4 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-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol is sourced from PubChem (CID 146346367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).