7-[2-[(3aR,6R,6aS)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]propyl]-3-chloro-5-fluoroquinolin-2-amine

C26H24Cl2FN5O2 — CID 138748610

About 7-[2-[(3aR,6R,6aS)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]propyl]-3-chloro-5-fluoroquinolin-2-amine

7-[2-[(3aR,6R,6aS)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]propyl]-3-chloro-5-fluoroquinolin-2-amine (PubChem CID 138748610) has the molecular formula C26H24Cl2FN5O2 and a molecular weight of 528.42 g/mol. Its IUPAC name is 7-[2-[(3aR,6R,6aS)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]propyl]-3-chloro-5-fluoroquinolin-2-amine.

Molecular Properties

• Compound Name: 7-[2-[(3aR,6R,6aS)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]propyl]-3-chloro-5-fluoroquinolin-2-amine
• PubChem CID: 138748610
• Molecular Formula: C26H24Cl2FN5O2
• Molecular Weight: 528.42 g/mol
• Exact Mass: 527.13
• IUPAC Name: 7-[2-[(3aR,6R,6aS)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]propyl]-3-chloro-5-fluoroquinolin-2-amine
• SMILES: CC(Cc1cc(F)c2cc(Cl)c(N)nc2c1)C1=C[C@@H](n2ccc3c(Cl)ncnc32)[C@@H]2OC(C)(C)O[C@H]12
• InChI: InChI=1S/C26H24Cl2FN5O2/c1-12(6-13-7-18(29)16-9-17(27)24(30)33-19(16)8-13)15-10-20(22-21(15)35-26(2,3)36-22)34-5-4-14-23(28)31-11-32-25(14)34/h4-5,7-12,20-22H,6H2,1-3H3,(H2,30,33)/t12?,20-,21-,22+/m1/s1
• InChIKey: DGQNVMHUMFFNOF-OXEQIVTHSA-N
• XLogP: 5.89
• TPSA: 88.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.42
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
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 7-[2-[(3aR,6R,6aS)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]propyl]-3-chloro-5-fluoroquinolin-2-amine?

The IUPAC name of 7-[2-[(3aR,6R,6aS)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]propyl]-3-chloro-5-fluoroquinolin-2-amine (CID 138748610) is 7-[2-[(3aR,6R,6aS)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]propyl]-3-chloro-5-fluoroquinolin-2-amine.

What is the SMILES notation for 7-[2-[(3aR,6R,6aS)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]propyl]-3-chloro-5-fluoroquinolin-2-amine?

The canonical SMILES for 7-[2-[(3aR,6R,6aS)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]propyl]-3-chloro-5-fluoroquinolin-2-amine is CC(Cc1cc(F)c2cc(Cl)c(N)nc2c1)C1=C[C@@H](n2ccc3c(Cl)ncnc32)[C@@H]2OC(C)(C)O[C@H]12.

What is the InChIKey of 7-[2-[(3aR,6R,6aS)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]propyl]-3-chloro-5-fluoroquinolin-2-amine?

The InChIKey is DGQNVMHUMFFNOF-OXEQIVTHSA-N. The full InChI is InChI=1S/C26H24Cl2FN5O2/c1-12(6-13-7-18(29)16-9-17(27)24(30)33-19(16)8-13)15-10-20(22-21(15)35-26(2,3)36-22)34-5-4-14-23(28)31-11-32-25(14)34/h4-5,7-12,20-22H,6H2,1-3H3,(H2,30,33)/t12?,20-,21-,22+/m1/s1.

What are the key properties of 7-[2-[(3aR,6R,6aS)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]propyl]-3-chloro-5-fluoroquinolin-2-amine?

7-[2-[(3aR,6R,6aS)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]propyl]-3-chloro-5-fluoroquinolin-2-amine has a molecular weight of 528.42 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[(3aR,6R,6aS)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]propyl]-3-chloro-5-fluoroquinolin-2-amine is sourced from PubChem (CID 138748610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).