7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-chloroquinolin-2-amine;7-bromo-3-chloroquinolin-2-amine

C34H31BrCl3N7O2 — CID 160823830

About 7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-chloroquinolin-2-amine;7-bromo-3-chloroquinolin-2-amine

7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-chloroquinolin-2-amine;7-bromo-3-chloroquinolin-2-amine (PubChem CID 160823830) has the molecular formula C34H31BrCl3N7O2 and a molecular weight of 755.93 g/mol. Its IUPAC name is 7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-chloroquinolin-2-amine;7-bromo-3-chloroquinolin-2-amine.

Molecular Properties

• Compound Name: 7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-chloroquinolin-2-amine;7-bromo-3-chloroquinolin-2-amine
• PubChem CID: 160823830
• Molecular Formula: C34H31BrCl3N7O2
• Molecular Weight: 755.93 g/mol
• Exact Mass: 753.08
• IUPAC Name: 7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-chloroquinolin-2-amine;7-bromo-3-chloroquinolin-2-amine
• SMILES: CC1(C)O[C@@H]2[C@@H](CCc3ccc4cc(Cl)c(N)nc4c3)C[C@@H](n3ccc4c(Cl)ncnc43)[C@@H]2O1.Nc1nc2cc(Br)ccc2cc1Cl
• InChI: InChI=1S/C25H25Cl2N5O2.C9H6BrClN2/c1-25(2)33-20-15(6-4-13-3-5-14-10-17(26)23(28)31-18(14)9-13)11-19(21(20)34-25)32-8-7-16-22(27)29-12-30-24(16)32;10-6-2-1-5-3-7(11)9(12)13-8(5)4-6/h3,5,7-10,12,15,19-21H,4,6,11H2,1-2H3,(H2,28,31);1-4H,(H2,12,13)/t15-,19+,20+,21-;/m0./s1
• InChIKey: SFWYGEKCCYHXAY-GPYUSGCUSA-N
• XLogP: 8.82
• TPSA: 126.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.93
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-chloroquinolin-2-amine;7-bromo-3-chloroquinolin-2-amine?

The IUPAC name of 7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-chloroquinolin-2-amine;7-bromo-3-chloroquinolin-2-amine (CID 160823830) is 7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-chloroquinolin-2-amine;7-bromo-3-chloroquinolin-2-amine.

What is the SMILES notation for 7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-chloroquinolin-2-amine;7-bromo-3-chloroquinolin-2-amine?

The canonical SMILES for 7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-chloroquinolin-2-amine;7-bromo-3-chloroquinolin-2-amine is CC1(C)O[C@@H]2[C@@H](CCc3ccc4cc(Cl)c(N)nc4c3)C[C@@H](n3ccc4c(Cl)ncnc43)[C@@H]2O1.Nc1nc2cc(Br)ccc2cc1Cl.

What is the InChIKey of 7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-chloroquinolin-2-amine;7-bromo-3-chloroquinolin-2-amine?

The InChIKey is SFWYGEKCCYHXAY-GPYUSGCUSA-N. The full InChI is InChI=1S/C25H25Cl2N5O2.C9H6BrClN2/c1-25(2)33-20-15(6-4-13-3-5-14-10-17(26)23(28)31-18(14)9-13)11-19(21(20)34-25)32-8-7-16-22(27)29-12-30-24(16)32;10-6-2-1-5-3-7(11)9(12)13-8(5)4-6/h3,5,7-10,12,15,19-21H,4,6,11H2,1-2H3,(H2,28,31);1-4H,(H2,12,13)/t15-,19+,20+,21-;/m0./s1.

What are the key properties of 7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-chloroquinolin-2-amine;7-bromo-3-chloroquinolin-2-amine?

7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-chloroquinolin-2-amine;7-bromo-3-chloroquinolin-2-amine has a molecular weight of 755.93 g/mol, XLogP of 8.82, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-chloroquinolin-2-amine;7-bromo-3-chloroquinolin-2-amine is sourced from PubChem (CID 160823830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).