1-adamantyl-(2,4-diamino-7-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone

C18H25N5O — CID 585479

IUPAC1-adamantyl-(2,4-diamino-7-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone
SMILESCC1c2nc(N)nc(N)c2CN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H25N5O/c1-9-14-13(15(19)22-17(20)21-14)8-23(9)16(24)18-5-10-2-11(6-18)4-12(3-10)7-18/h9-12H,2-8H2,1H3,(H4,19,20,21,22)
InChIKeyPARDEMXOJICNOK-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.26
Rot. Bonds1

About 1-adamantyl-(2,4-diamino-7-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone

1-adamantyl-(2,4-diamino-7-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone (PubChem CID 585479) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is 1-adamantyl-(2,4-diamino-7-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone.

Molecular Properties

Compound Name1-adamantyl-(2,4-diamino-7-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone
PubChem CID585479
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name1-adamantyl-(2,4-diamino-7-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone
SMILESCC1c2nc(N)nc(N)c2CN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H25N5O/c1-9-14-13(15(19)22-17(20)21-14)8-23(9)16(24)18-5-10-2-11(6-18)4-12(3-10)7-18/h9-12H,2-8H2,1H3,(H4,19,20,21,22)
InChIKeyPARDEMXOJICNOK-UHFFFAOYSA-N
XLogP2.26
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-(2,4-diamino-7-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone?
The IUPAC name of 1-adamantyl-(2,4-diamino-7-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone (CID 585479) is 1-adamantyl-(2,4-diamino-7-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone.
What is the SMILES notation for 1-adamantyl-(2,4-diamino-7-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone?
The canonical SMILES for 1-adamantyl-(2,4-diamino-7-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone is CC1c2nc(N)nc(N)c2CN1C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl-(2,4-diamino-7-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone?
The InChIKey is PARDEMXOJICNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O/c1-9-14-13(15(19)22-17(20)21-14)8-23(9)16(24)18-5-10-2-11(6-18)4-12(3-10)7-18/h9-12H,2-8H2,1H3,(H4,19,20,21,22).
What are the key properties of 1-adamantyl-(2,4-diamino-7-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone?
1-adamantyl-(2,4-diamino-7-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone has a molecular weight of 327.43 g/mol, XLogP of 2.26, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-(2,4-diamino-7-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone is sourced from PubChem (CID 585479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).