7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[3-(morpholine-4-carbonyl)-1-adamantyl]purin-8-one

C28H33N9O3 — CID 156571262

IUPAC7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[3-(morpholine-4-carbonyl)-1-adamantyl]purin-8-one
SMILESCc1cc2ncnn2cc1Nc1ncc2c(n1)n(C13CC4CC(CC(C(=O)N5CCOCC5)(C4)C1)C3)c(=O)n2C
InChIInChI=1S/C28H33N9O3/c1-17-7-22-30-16-31-36(22)14-20(17)32-25-29-13-21-23(33-25)37(26(39)34(21)2)28-11-18-8-19(12-28)10-27(9-18,15-28)24(38)35-3-5-40-6-4-35/h7,13-14,16,18-19H,3-6,8-12,15H2,1-2H3,(H,29,32,33)
InChIKeyJEDQHFMEYOZWRP-UHFFFAOYSA-N
MW543.63 g/mol
LogP2.38
Rot. Bonds4

About 7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[3-(morpholine-4-carbonyl)-1-adamantyl]purin-8-one

7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[3-(morpholine-4-carbonyl)-1-adamantyl]purin-8-one (PubChem CID 156571262) has the molecular formula C28H33N9O3 and a molecular weight of 543.63 g/mol. Its IUPAC name is 7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[3-(morpholine-4-carbonyl)-1-adamantyl]purin-8-one.

Molecular Properties

Compound Name7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[3-(morpholine-4-carbonyl)-1-adamantyl]purin-8-one
PubChem CID156571262
Molecular FormulaC28H33N9O3
Molecular Weight543.63 g/mol
Exact Mass543.27
IUPAC Name7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[3-(morpholine-4-carbonyl)-1-adamantyl]purin-8-one
SMILESCc1cc2ncnn2cc1Nc1ncc2c(n1)n(C13CC4CC(CC(C(=O)N5CCOCC5)(C4)C1)C3)c(=O)n2C
InChIInChI=1S/C28H33N9O3/c1-17-7-22-30-16-31-36(22)14-20(17)32-25-29-13-21-23(33-25)37(26(39)34(21)2)28-11-18-8-19(12-28)10-27(9-18,15-28)24(38)35-3-5-40-6-4-35/h7,13-14,16,18-19H,3-6,8-12,15H2,1-2H3,(H,29,32,33)
InChIKeyJEDQHFMEYOZWRP-UHFFFAOYSA-N
XLogP2.38
TPSA124.47 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.63
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[3-(morpholine-4-carbonyl)-1-adamantyl]purin-8-one?
The IUPAC name of 7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[3-(morpholine-4-carbonyl)-1-adamantyl]purin-8-one (CID 156571262) is 7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[3-(morpholine-4-carbonyl)-1-adamantyl]purin-8-one.
What is the SMILES notation for 7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[3-(morpholine-4-carbonyl)-1-adamantyl]purin-8-one?
The canonical SMILES for 7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[3-(morpholine-4-carbonyl)-1-adamantyl]purin-8-one is Cc1cc2ncnn2cc1Nc1ncc2c(n1)n(C13CC4CC(CC(C(=O)N5CCOCC5)(C4)C1)C3)c(=O)n2C.
What is the InChIKey of 7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[3-(morpholine-4-carbonyl)-1-adamantyl]purin-8-one?
The InChIKey is JEDQHFMEYOZWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N9O3/c1-17-7-22-30-16-31-36(22)14-20(17)32-25-29-13-21-23(33-25)37(26(39)34(21)2)28-11-18-8-19(12-28)10-27(9-18,15-28)24(38)35-3-5-40-6-4-35/h7,13-14,16,18-19H,3-6,8-12,15H2,1-2H3,(H,29,32,33).
What are the key properties of 7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[3-(morpholine-4-carbonyl)-1-adamantyl]purin-8-one?
7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[3-(morpholine-4-carbonyl)-1-adamantyl]purin-8-one has a molecular weight of 543.63 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[3-(morpholine-4-carbonyl)-1-adamantyl]purin-8-one is sourced from PubChem (CID 156571262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).