(1S,2R,5R)-3-[1-(2-amino-3-chloro-5-fluoro-6,7-dihydroquinolin-7-yl)propan-2-yl]-2-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol

C25H27ClFN5O2 — CID 138748635

About (1S,2R,5R)-3-[1-(2-amino-3-chloro-5-fluoro-6,7-dihydroquinolin-7-yl)propan-2-yl]-2-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol

(1S,2R,5R)-3-[1-(2-amino-3-chloro-5-fluoro-6,7-dihydroquinolin-7-yl)propan-2-yl]-2-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol (PubChem CID 138748635) has the molecular formula C25H27ClFN5O2 and a molecular weight of 483.98 g/mol. Its IUPAC name is (1S,2R,5R)-3-[1-(2-amino-3-chloro-5-fluoro-6,7-dihydroquinolin-7-yl)propan-2-yl]-2-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol.

Molecular Properties

• Compound Name: (1S,2R,5R)-3-[1-(2-amino-3-chloro-5-fluoro-6,7-dihydroquinolin-7-yl)propan-2-yl]-2-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol
• PubChem CID: 138748635
• Molecular Formula: C25H27ClFN5O2
• Molecular Weight: 483.98 g/mol
• Exact Mass: 483.18
• IUPAC Name: (1S,2R,5R)-3-[1-(2-amino-3-chloro-5-fluoro-6,7-dihydroquinolin-7-yl)propan-2-yl]-2-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol
• SMILES: Cc1ncnc2c1ccn2[C@@H]1C=C(C(C)CC2C=c3nc(N)c(Cl)cc3=C(F)C2)[C@@](C)(O)[C@H]1O
• InChI: InChI=1S/C25H27ClFN5O2/c1-12(6-14-7-19(27)16-9-18(26)23(28)31-20(16)8-14)17-10-21(22(33)25(17,3)34)32-5-4-15-13(2)29-11-30-24(15)32/h4-5,8-12,14,21-22,33-34H,6-7H2,1-3H3,(H2,28,31)/t12?,14?,21-,22+,25-/m1/s1
• InChIKey: BYXWFVYGDIUDGS-IVHJTCMSSA-N
• XLogP: 2.57
• TPSA: 110.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.98
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R)-3-[1-(2-amino-3-chloro-5-fluoro-6,7-dihydroquinolin-7-yl)propan-2-yl]-2-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol?

The IUPAC name of (1S,2R,5R)-3-[1-(2-amino-3-chloro-5-fluoro-6,7-dihydroquinolin-7-yl)propan-2-yl]-2-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol (CID 138748635) is (1S,2R,5R)-3-[1-(2-amino-3-chloro-5-fluoro-6,7-dihydroquinolin-7-yl)propan-2-yl]-2-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol.

What is the SMILES notation for (1S,2R,5R)-3-[1-(2-amino-3-chloro-5-fluoro-6,7-dihydroquinolin-7-yl)propan-2-yl]-2-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol?

The canonical SMILES for (1S,2R,5R)-3-[1-(2-amino-3-chloro-5-fluoro-6,7-dihydroquinolin-7-yl)propan-2-yl]-2-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol is Cc1ncnc2c1ccn2[C@@H]1C=C(C(C)CC2C=c3nc(N)c(Cl)cc3=C(F)C2)[C@@](C)(O)[C@H]1O.

What is the InChIKey of (1S,2R,5R)-3-[1-(2-amino-3-chloro-5-fluoro-6,7-dihydroquinolin-7-yl)propan-2-yl]-2-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol?

The InChIKey is BYXWFVYGDIUDGS-IVHJTCMSSA-N. The full InChI is InChI=1S/C25H27ClFN5O2/c1-12(6-14-7-19(27)16-9-18(26)23(28)31-20(16)8-14)17-10-21(22(33)25(17,3)34)32-5-4-15-13(2)29-11-30-24(15)32/h4-5,8-12,14,21-22,33-34H,6-7H2,1-3H3,(H2,28,31)/t12?,14?,21-,22+,25-/m1/s1.

What are the key properties of (1S,2R,5R)-3-[1-(2-amino-3-chloro-5-fluoro-6,7-dihydroquinolin-7-yl)propan-2-yl]-2-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol?

(1S,2R,5R)-3-[1-(2-amino-3-chloro-5-fluoro-6,7-dihydroquinolin-7-yl)propan-2-yl]-2-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol has a molecular weight of 483.98 g/mol, XLogP of 2.57, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R)-3-[1-(2-amino-3-chloro-5-fluoro-6,7-dihydroquinolin-7-yl)propan-2-yl]-2-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol is sourced from PubChem (CID 138748635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).