7-N-[[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methyl]-2-N-[(4-methoxyphenyl)methyl]-7-N-methyl-6,7-dihydroquinoline-2,7-diamine

C33H37N7O3 — CID 138748165

About 7-N-[[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methyl]-2-N-[(4-methoxyphenyl)methyl]-7-N-methyl-6,7-dihydroquinoline-2,7-diamine

7-N-[[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methyl]-2-N-[(4-methoxyphenyl)methyl]-7-N-methyl-6,7-dihydroquinoline-2,7-diamine (PubChem CID 138748165) has the molecular formula C33H37N7O3 and a molecular weight of 579.71 g/mol. Its IUPAC name is 7-N-[[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methyl]-2-N-[(4-methoxyphenyl)methyl]-7-N-methyl-6,7-dihydroquinoline-2,7-diamine.

Molecular Properties

• Compound Name: 7-N-[[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methyl]-2-N-[(4-methoxyphenyl)methyl]-7-N-methyl-6,7-dihydroquinoline-2,7-diamine
• PubChem CID: 138748165
• Molecular Formula: C33H37N7O3
• Molecular Weight: 579.71 g/mol
• Exact Mass: 579.30
• IUPAC Name: 7-N-[[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methyl]-2-N-[(4-methoxyphenyl)methyl]-7-N-methyl-6,7-dihydroquinoline-2,7-diamine
• SMILES: COc1ccc(CNc2ccc3c(n2)=CC(N(C)CC2=C[C@@H](n4ccc5c(N)ncnc54)[C@@H]4OC(C)(C)O[C@H]24)CC=3)cc1
• InChI: InChI=1S/C33H37N7O3/c1-33(2)42-29-22(15-27(30(29)43-33)40-14-13-25-31(34)36-19-37-32(25)40)18-39(3)23-9-7-21-8-12-28(38-26(21)16-23)35-17-20-5-10-24(41-4)11-6-20/h5-8,10-16,19,23,27,29-30H,9,17-18H2,1-4H3,(H,35,38)(H2,34,36,37)/t23?,27-,29-,30+/m1/s1
• InChIKey: QHTNTEPBSBONPU-JLLYIXESSA-N
• XLogP: 3.00
• TPSA: 112.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.71
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-N-[[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methyl]-2-N-[(4-methoxyphenyl)methyl]-7-N-methyl-6,7-dihydroquinoline-2,7-diamine?

The IUPAC name of 7-N-[[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methyl]-2-N-[(4-methoxyphenyl)methyl]-7-N-methyl-6,7-dihydroquinoline-2,7-diamine (CID 138748165) is 7-N-[[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methyl]-2-N-[(4-methoxyphenyl)methyl]-7-N-methyl-6,7-dihydroquinoline-2,7-diamine.

What is the SMILES notation for 7-N-[[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methyl]-2-N-[(4-methoxyphenyl)methyl]-7-N-methyl-6,7-dihydroquinoline-2,7-diamine?

The canonical SMILES for 7-N-[[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methyl]-2-N-[(4-methoxyphenyl)methyl]-7-N-methyl-6,7-dihydroquinoline-2,7-diamine is COc1ccc(CNc2ccc3c(n2)=CC(N(C)CC2=C[C@@H](n4ccc5c(N)ncnc54)[C@@H]4OC(C)(C)O[C@H]24)CC=3)cc1.

What is the InChIKey of 7-N-[[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methyl]-2-N-[(4-methoxyphenyl)methyl]-7-N-methyl-6,7-dihydroquinoline-2,7-diamine?

The InChIKey is QHTNTEPBSBONPU-JLLYIXESSA-N. The full InChI is InChI=1S/C33H37N7O3/c1-33(2)42-29-22(15-27(30(29)43-33)40-14-13-25-31(34)36-19-37-32(25)40)18-39(3)23-9-7-21-8-12-28(38-26(21)16-23)35-17-20-5-10-24(41-4)11-6-20/h5-8,10-16,19,23,27,29-30H,9,17-18H2,1-4H3,(H,35,38)(H2,34,36,37)/t23?,27-,29-,30+/m1/s1.

What are the key properties of 7-N-[[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methyl]-2-N-[(4-methoxyphenyl)methyl]-7-N-methyl-6,7-dihydroquinoline-2,7-diamine?

7-N-[[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methyl]-2-N-[(4-methoxyphenyl)methyl]-7-N-methyl-6,7-dihydroquinoline-2,7-diamine has a molecular weight of 579.71 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-[[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methyl]-2-N-[(4-methoxyphenyl)methyl]-7-N-methyl-6,7-dihydroquinoline-2,7-diamine is sourced from PubChem (CID 138748165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).