2-amino-1,7-dihydropurin-6-one;6-ethynoxy-9-propan-2-ylpurin-2-amine;2-methylpropane;2-methyl-9-propan-2-yl-1H-purin-6-one;5-methyl-3-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one;3-propan-2-yl-6H-imidazo[4,5-b]pyridin-7-one

C45H60N22O5 — CID 167533129

IUPAC2-amino-1,7-dihydropurin-6-one;6-ethynoxy-9-propan-2-ylpurin-2-amine;2-methylpropane;2-methyl-9-propan-2-yl-1H-purin-6-one;5-methyl-3-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one;3-propan-2-yl-6H-imidazo[4,5-b]pyridin-7-one
SMILESC#COc1nc(N)nc2c1ncn2C(C)C.CC(C)C.CC(C)n1cnc2c1N=CCC2=O.Cc1nc2c(ncn2C(C)C)c(=O)[nH]1.Cc1nc2c(nnn2C(C)C)c(=O)[nH]1.Nc1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C10H11N5O.C9H12N4O.C9H11N3O.C8H11N5O.C5H5N5O.C4H10/c1-4-16-9-7-8(13-10(11)14-9)15(5-12-7)6(2)3;1-5(2)13-4-10-7-8(13)11-6(3)12-9(7)14;1-6(2)12-5-11-8-7(13)3-4-10-9(8)12;1-4(2)13-7-6(11-12-13)8(14)10-5(3)9-7;6-5-9-3-2(4(11)10-5)7-1-8-3;1-4(2)3/h1,5-6H,2-3H3,(H2,11,13,14);4-5H,1-3H3,(H,11,12,14);4-6H,3H2,1-2H3;4H,1-3H3,(H,9,10,14);1H,(H4,6,7,8,9,10,11);4H,1-3H3
InChIKeyAFTXNTMEHWXSSW-UHFFFAOYSA-N
MW989.12 g/mol
LogP5.02
Rot. Bonds5

About 2-amino-1,7-dihydropurin-6-one;6-ethynoxy-9-propan-2-ylpurin-2-amine;2-methylpropane;2-methyl-9-propan-2-yl-1H-purin-6-one;5-methyl-3-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one;3-propan-2-yl-6H-imidazo[4,5-b]pyridin-7-one

2-amino-1,7-dihydropurin-6-one;6-ethynoxy-9-propan-2-ylpurin-2-amine;2-methylpropane;2-methyl-9-propan-2-yl-1H-purin-6-one;5-methyl-3-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one;3-propan-2-yl-6H-imidazo[4,5-b]pyridin-7-one (PubChem CID 167533129) has the molecular formula C45H60N22O5 and a molecular weight of 989.12 g/mol. Its IUPAC name is 2-amino-1,7-dihydropurin-6-one;6-ethynoxy-9-propan-2-ylpurin-2-amine;2-methylpropane;2-methyl-9-propan-2-yl-1H-purin-6-one;5-methyl-3-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one;3-propan-2-yl-6H-imidazo[4,5-b]pyridin-7-one.

Molecular Properties

Compound Name2-amino-1,7-dihydropurin-6-one;6-ethynoxy-9-propan-2-ylpurin-2-amine;2-methylpropane;2-methyl-9-propan-2-yl-1H-purin-6-one;5-methyl-3-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one;3-propan-2-yl-6H-imidazo[4,5-b]pyridin-7-one
PubChem CID167533129
Molecular FormulaC45H60N22O5
Molecular Weight989.12 g/mol
Exact Mass988.51
IUPAC Name2-amino-1,7-dihydropurin-6-one;6-ethynoxy-9-propan-2-ylpurin-2-amine;2-methylpropane;2-methyl-9-propan-2-yl-1H-purin-6-one;5-methyl-3-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one;3-propan-2-yl-6H-imidazo[4,5-b]pyridin-7-one
SMILESC#COc1nc(N)nc2c1ncn2C(C)C.CC(C)C.CC(C)n1cnc2c1N=CCC2=O.Cc1nc2c(ncn2C(C)C)c(=O)[nH]1.Cc1nc2c(nnn2C(C)C)c(=O)[nH]1.Nc1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C10H11N5O.C9H12N4O.C9H11N3O.C8H11N5O.C5H5N5O.C4H10/c1-4-16-9-7-8(13-10(11)14-9)15(5-12-7)6(2)3;1-5(2)13-4-10-7-8(13)11-6(3)12-9(7)14;1-6(2)12-5-11-8-7(13)3-4-10-9(8)12;1-4(2)13-7-6(11-12-13)8(14)10-5(3)9-7;6-5-9-3-2(4(11)10-5)7-1-8-3;1-4(2)3/h1,5-6H,2-3H3,(H2,11,13,14);4-5H,1-3H3,(H,11,12,14);4-6H,3H2,1-2H3;4H,1-3H3,(H,9,10,14);1H,(H4,6,7,8,9,10,11);4H,1-3H3
InChIKeyAFTXNTMEHWXSSW-UHFFFAOYSA-N
XLogP5.02
TPSA366.58 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds5
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500989.12
LogP ≤ 55.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 2-amino-1,7-dihydropurin-6-one;6-ethynoxy-9-propan-2-ylpurin-2-amine;2-methylpropane;2-methyl-9-propan-2-yl-1H-purin-6-one;5-methyl-3-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one;3-propan-2-yl-6H-imidazo[4,5-b]pyridin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1,7-dihydropurin-6-one;6-ethynoxy-9-propan-2-ylpurin-2-amine;2-methylpropane;2-methyl-9-propan-2-yl-1H-purin-6-one;5-methyl-3-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one;3-propan-2-yl-6H-imidazo[4,5-b]pyridin-7-one?
The IUPAC name of 2-amino-1,7-dihydropurin-6-one;6-ethynoxy-9-propan-2-ylpurin-2-amine;2-methylpropane;2-methyl-9-propan-2-yl-1H-purin-6-one;5-methyl-3-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one;3-propan-2-yl-6H-imidazo[4,5-b]pyridin-7-one (CID 167533129) is 2-amino-1,7-dihydropurin-6-one;6-ethynoxy-9-propan-2-ylpurin-2-amine;2-methylpropane;2-methyl-9-propan-2-yl-1H-purin-6-one;5-methyl-3-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one;3-propan-2-yl-6H-imidazo[4,5-b]pyridin-7-one.
What is the SMILES notation for 2-amino-1,7-dihydropurin-6-one;6-ethynoxy-9-propan-2-ylpurin-2-amine;2-methylpropane;2-methyl-9-propan-2-yl-1H-purin-6-one;5-methyl-3-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one;3-propan-2-yl-6H-imidazo[4,5-b]pyridin-7-one?
The canonical SMILES for 2-amino-1,7-dihydropurin-6-one;6-ethynoxy-9-propan-2-ylpurin-2-amine;2-methylpropane;2-methyl-9-propan-2-yl-1H-purin-6-one;5-methyl-3-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one;3-propan-2-yl-6H-imidazo[4,5-b]pyridin-7-one is C#COc1nc(N)nc2c1ncn2C(C)C.CC(C)C.CC(C)n1cnc2c1N=CCC2=O.Cc1nc2c(ncn2C(C)C)c(=O)[nH]1.Cc1nc2c(nnn2C(C)C)c(=O)[nH]1.Nc1nc2nc[nH]c2c(=O)[nH]1.
What is the InChIKey of 2-amino-1,7-dihydropurin-6-one;6-ethynoxy-9-propan-2-ylpurin-2-amine;2-methylpropane;2-methyl-9-propan-2-yl-1H-purin-6-one;5-methyl-3-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one;3-propan-2-yl-6H-imidazo[4,5-b]pyridin-7-one?
The InChIKey is AFTXNTMEHWXSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O.C9H12N4O.C9H11N3O.C8H11N5O.C5H5N5O.C4H10/c1-4-16-9-7-8(13-10(11)14-9)15(5-12-7)6(2)3;1-5(2)13-4-10-7-8(13)11-6(3)12-9(7)14;1-6(2)12-5-11-8-7(13)3-4-10-9(8)12;1-4(2)13-7-6(11-12-13)8(14)10-5(3)9-7;6-5-9-3-2(4(11)10-5)7-1-8-3;1-4(2)3/h1,5-6H,2-3H3,(H2,11,13,14);4-5H,1-3H3,(H,11,12,14);4-6H,3H2,1-2H3;4H,1-3H3,(H,9,10,14);1H,(H4,6,7,8,9,10,11);4H,1-3H3.
What are the key properties of 2-amino-1,7-dihydropurin-6-one;6-ethynoxy-9-propan-2-ylpurin-2-amine;2-methylpropane;2-methyl-9-propan-2-yl-1H-purin-6-one;5-methyl-3-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one;3-propan-2-yl-6H-imidazo[4,5-b]pyridin-7-one?
2-amino-1,7-dihydropurin-6-one;6-ethynoxy-9-propan-2-ylpurin-2-amine;2-methylpropane;2-methyl-9-propan-2-yl-1H-purin-6-one;5-methyl-3-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one;3-propan-2-yl-6H-imidazo[4,5-b]pyridin-7-one has a molecular weight of 989.12 g/mol, XLogP of 5.02, 5 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1,7-dihydropurin-6-one;6-ethynoxy-9-propan-2-ylpurin-2-amine;2-methylpropane;2-methyl-9-propan-2-yl-1H-purin-6-one;5-methyl-3-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one;3-propan-2-yl-6H-imidazo[4,5-b]pyridin-7-one is sourced from PubChem (CID 167533129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).