6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine;ethane

C29H33N9 — CID 169133458

About 6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine;ethane

6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine;ethane (PubChem CID 169133458) has the molecular formula C29H33N9 and a molecular weight of 507.65 g/mol. Its IUPAC name is 6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine;ethane.

Molecular Properties

• Compound Name: 6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine;ethane
• PubChem CID: 169133458
• Molecular Formula: C29H33N9
• Molecular Weight: 507.65 g/mol
• Exact Mass: 507.29
• IUPAC Name: 6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine;ethane
• SMILES: CC.Cc1cc(Nc2ncnc3ccc(N4CC5CCC(C4)N5)nc23)ccc1Cc1ccn2ncnc2c1
• InChI: InChI=1S/C27H27N9.C2H6/c1-17-10-20(3-2-19(17)11-18-8-9-36-25(12-18)29-16-31-36)33-27-26-23(28-15-30-27)6-7-24(34-26)35-13-21-4-5-22(14-35)32-21;1-2/h2-3,6-10,12,15-16,21-22,32H,4-5,11,13-14H2,1H3,(H,28,30,33);1-2H3
• InChIKey: HOOADJSOWRPLJA-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 96.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.65
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine;ethane?

The IUPAC name of 6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine;ethane (CID 169133458) is 6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine;ethane.

What is the SMILES notation for 6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine;ethane?

The canonical SMILES for 6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine;ethane is CC.Cc1cc(Nc2ncnc3ccc(N4CC5CCC(C4)N5)nc23)ccc1Cc1ccn2ncnc2c1.

What is the InChIKey of 6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine;ethane?

The InChIKey is HOOADJSOWRPLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N9.C2H6/c1-17-10-20(3-2-19(17)11-18-8-9-36-25(12-18)29-16-31-36)33-27-26-23(28-15-30-27)6-7-24(34-26)35-13-21-4-5-22(14-35)32-21;1-2/h2-3,6-10,12,15-16,21-22,32H,4-5,11,13-14H2,1H3,(H,28,30,33);1-2H3.

What are the key properties of 6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine;ethane?

6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine;ethane has a molecular weight of 507.65 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine;ethane is sourced from PubChem (CID 169133458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).