5-(9-butan-2-yl-2-chloropurin-6-yl)pyrimidin-2-amine;5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)pyrimidin-2-amine

C30H36ClN15O — CID 158488661

IUPAC5-(9-butan-2-yl-2-chloropurin-6-yl)pyrimidin-2-amine;5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)pyrimidin-2-amine
SMILESCCC(C)n1cnc2c(-c3cnc(N)nc3)nc(Cl)nc21.CCC(C)n1cnc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21
InChIInChI=1S/C17H22N8O.C13H14ClN7/c1-3-11(2)25-10-21-14-13(12-8-19-16(18)20-9-12)22-17(23-15(14)25)24-4-6-26-7-5-24;1-3-7(2)21-6-18-10-9(19-12(14)20-11(10)21)8-4-16-13(15)17-5-8/h8-11H,3-7H2,1-2H3,(H2,18,19,20);4-7H,3H2,1-2H3,(H2,15,16,17)
InChIKeyHIKPTFXHSFCFRU-UHFFFAOYSA-N
MW658.18 g/mol
LogP4.16
Rot. Bonds7

About 5-(9-butan-2-yl-2-chloropurin-6-yl)pyrimidin-2-amine;5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)pyrimidin-2-amine

5-(9-butan-2-yl-2-chloropurin-6-yl)pyrimidin-2-amine;5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)pyrimidin-2-amine (PubChem CID 158488661) has the molecular formula C30H36ClN15O and a molecular weight of 658.18 g/mol. Its IUPAC name is 5-(9-butan-2-yl-2-chloropurin-6-yl)pyrimidin-2-amine;5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-(9-butan-2-yl-2-chloropurin-6-yl)pyrimidin-2-amine;5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)pyrimidin-2-amine
PubChem CID158488661
Molecular FormulaC30H36ClN15O
Molecular Weight658.18 g/mol
Exact Mass657.29
IUPAC Name5-(9-butan-2-yl-2-chloropurin-6-yl)pyrimidin-2-amine;5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)pyrimidin-2-amine
SMILESCCC(C)n1cnc2c(-c3cnc(N)nc3)nc(Cl)nc21.CCC(C)n1cnc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21
InChIInChI=1S/C17H22N8O.C13H14ClN7/c1-3-11(2)25-10-21-14-13(12-8-19-16(18)20-9-12)22-17(23-15(14)25)24-4-6-26-7-5-24;1-3-7(2)21-6-18-10-9(19-12(14)20-11(10)21)8-4-16-13(15)17-5-8/h8-11H,3-7H2,1-2H3,(H2,18,19,20);4-7H,3H2,1-2H3,(H2,15,16,17)
InChIKeyHIKPTFXHSFCFRU-UHFFFAOYSA-N
XLogP4.16
TPSA203.27 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.18
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 5-(9-butan-2-yl-2-chloropurin-6-yl)pyrimidin-2-amine;5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)pyrimidin-2-amine with MolForge

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Related Compounds

Vs-5584
CID 46912230
5-(2-(4-Fluorophenyl)-9-morpholino-1,2,3,4-tetrahydropyrido[3',4':4,5]imidazo[1,2-a]pyrazin-7-yl)pyrimidin-2-amine
CID 137642764
4-Methyl-5-(2-morpholin-4-yl-7-pyridin-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)pyrimidin-2-amine
CID 59244567
5-(9-isopropyl-2-morpholino-9H-purin-6-yl)pyrimidin-2-amine
CID 70224122
5-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxypentanamide
CID 118374505
4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxybutanamide
CID 118374530
9-cyclopentyl-2-morpholin-4-yl-N-(6-morpholin-4-yl-3-pyridinyl)purin-6-amine
CID 142432636
5-[2-[(3S)-3-methylmorpholin-4-yl]-7-[(3R)-3-methylpyrrolidin-3-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
CID 118436061
5-[7-[(1R,5S)-3-azabicyclo[3.1.0]hexan-1-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
CID 118436071
(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N',3-dimethylpyrrolidine-1-carboximidamide
CID 118436142
5-[7-[(3S)-1-cyclopentyl-3-methylpyrrolidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
CID 118436161
(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N',3-dimethylpyrrolidine-1-carboximidamide
CID 118436166

Frequently Asked Questions

What is the IUPAC name of 5-(9-butan-2-yl-2-chloropurin-6-yl)pyrimidin-2-amine;5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)pyrimidin-2-amine?
The IUPAC name of 5-(9-butan-2-yl-2-chloropurin-6-yl)pyrimidin-2-amine;5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)pyrimidin-2-amine (CID 158488661) is 5-(9-butan-2-yl-2-chloropurin-6-yl)pyrimidin-2-amine;5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-(9-butan-2-yl-2-chloropurin-6-yl)pyrimidin-2-amine;5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)pyrimidin-2-amine?
The canonical SMILES for 5-(9-butan-2-yl-2-chloropurin-6-yl)pyrimidin-2-amine;5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)pyrimidin-2-amine is CCC(C)n1cnc2c(-c3cnc(N)nc3)nc(Cl)nc21.CCC(C)n1cnc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21.
What is the InChIKey of 5-(9-butan-2-yl-2-chloropurin-6-yl)pyrimidin-2-amine;5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)pyrimidin-2-amine?
The InChIKey is HIKPTFXHSFCFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N8O.C13H14ClN7/c1-3-11(2)25-10-21-14-13(12-8-19-16(18)20-9-12)22-17(23-15(14)25)24-4-6-26-7-5-24;1-3-7(2)21-6-18-10-9(19-12(14)20-11(10)21)8-4-16-13(15)17-5-8/h8-11H,3-7H2,1-2H3,(H2,18,19,20);4-7H,3H2,1-2H3,(H2,15,16,17).
What are the key properties of 5-(9-butan-2-yl-2-chloropurin-6-yl)pyrimidin-2-amine;5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)pyrimidin-2-amine?
5-(9-butan-2-yl-2-chloropurin-6-yl)pyrimidin-2-amine;5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)pyrimidin-2-amine has a molecular weight of 658.18 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9-butan-2-yl-2-chloropurin-6-yl)pyrimidin-2-amine;5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)pyrimidin-2-amine is sourced from PubChem (CID 158488661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).