(1S,2R,3aR,4S,6aR)-4-[(2-amino-3-bromoquinolin-7-yl)methyl]-2-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol

C25H27BrN6O2 — CID 156705398

About (1S,2R,3aR,4S,6aR)-4-[(2-amino-3-bromoquinolin-7-yl)methyl]-2-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol

(1S,2R,3aR,4S,6aR)-4-[(2-amino-3-bromoquinolin-7-yl)methyl]-2-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol (PubChem CID 156705398) has the molecular formula C25H27BrN6O2 and a molecular weight of 523.44 g/mol. Its IUPAC name is (1S,2R,3aR,4S,6aR)-4-[(2-amino-3-bromoquinolin-7-yl)methyl]-2-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol.

Molecular Properties

• Compound Name: (1S,2R,3aR,4S,6aR)-4-[(2-amino-3-bromoquinolin-7-yl)methyl]-2-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol
• PubChem CID: 156705398
• Molecular Formula: C25H27BrN6O2
• Molecular Weight: 523.44 g/mol
• Exact Mass: 522.14
• IUPAC Name: (1S,2R,3aR,4S,6aR)-4-[(2-amino-3-bromoquinolin-7-yl)methyl]-2-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol
• SMILES: CNc1ncnc2c1ccn2[C@@H]1C[C@@H]2[C@H](Cc3ccc4cc(Br)c(N)nc4c3)CC[C@]2(O)[C@H]1O
• InChI: InChI=1S/C25H27BrN6O2/c1-28-23-16-5-7-32(24(16)30-12-29-23)20-11-17-14(4-6-25(17,34)21(20)33)8-13-2-3-15-10-18(26)22(27)31-19(15)9-13/h2-3,5,7,9-10,12,14,17,20-21,33-34H,4,6,8,11H2,1H3,(H2,27,31)(H,28,29,30)/t14-,17+,20+,21-,25+/m0/s1
• InChIKey: LERDIBWXYUQECM-BKALFXMLSA-N
• XLogP: 3.67
• TPSA: 122.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.44
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3aR,4S,6aR)-4-[(2-amino-3-bromoquinolin-7-yl)methyl]-2-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol?

The IUPAC name of (1S,2R,3aR,4S,6aR)-4-[(2-amino-3-bromoquinolin-7-yl)methyl]-2-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol (CID 156705398) is (1S,2R,3aR,4S,6aR)-4-[(2-amino-3-bromoquinolin-7-yl)methyl]-2-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol.

What is the SMILES notation for (1S,2R,3aR,4S,6aR)-4-[(2-amino-3-bromoquinolin-7-yl)methyl]-2-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol?

The canonical SMILES for (1S,2R,3aR,4S,6aR)-4-[(2-amino-3-bromoquinolin-7-yl)methyl]-2-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol is CNc1ncnc2c1ccn2[C@@H]1C[C@@H]2[C@H](Cc3ccc4cc(Br)c(N)nc4c3)CC[C@]2(O)[C@H]1O.

What is the InChIKey of (1S,2R,3aR,4S,6aR)-4-[(2-amino-3-bromoquinolin-7-yl)methyl]-2-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol?

The InChIKey is LERDIBWXYUQECM-BKALFXMLSA-N. The full InChI is InChI=1S/C25H27BrN6O2/c1-28-23-16-5-7-32(24(16)30-12-29-23)20-11-17-14(4-6-25(17,34)21(20)33)8-13-2-3-15-10-18(26)22(27)31-19(15)9-13/h2-3,5,7,9-10,12,14,17,20-21,33-34H,4,6,8,11H2,1H3,(H2,27,31)(H,28,29,30)/t14-,17+,20+,21-,25+/m0/s1.

What are the key properties of (1S,2R,3aR,4S,6aR)-4-[(2-amino-3-bromoquinolin-7-yl)methyl]-2-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol?

(1S,2R,3aR,4S,6aR)-4-[(2-amino-3-bromoquinolin-7-yl)methyl]-2-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol has a molecular weight of 523.44 g/mol, XLogP of 3.67, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3aR,4S,6aR)-4-[(2-amino-3-bromoquinolin-7-yl)methyl]-2-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol is sourced from PubChem (CID 156705398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).