2-(benzylamino)-9-propan-2-yl-1H-purin-6-one;4-(benzylamino)-1-propan-2-ylpyrimidin-2-one;N-benzyl-9-propan-2-ylpurin-6-amine

C44H51N13O2 — CID 158643822

IUPAC2-(benzylamino)-9-propan-2-yl-1H-purin-6-one;4-(benzylamino)-1-propan-2-ylpyrimidin-2-one;N-benzyl-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1ccc(NCc2ccccc2)nc1=O.CC(C)n1cnc2c(=O)[nH]c(NCc3ccccc3)nc21.CC(C)n1cnc2c(NCc3ccccc3)ncnc21
InChIInChI=1S/C15H17N5O.C15H17N5.C14H17N3O/c1-10(2)20-9-17-12-13(20)18-15(19-14(12)21)16-8-11-6-4-3-5-7-11;1-11(2)20-10-19-13-14(17-9-18-15(13)20)16-8-12-6-4-3-5-7-12;1-11(2)17-9-8-13(16-14(17)18)15-10-12-6-4-3-5-7-12/h3-7,9-10H,8H2,1-2H3,(H2,16,18,19,21);3-7,9-11H,8H2,1-2H3,(H,16,17,18);3-9,11H,10H2,1-2H3,(H,15,16,18)
InChIKeyIASGSFNDZZIQAE-UHFFFAOYSA-N
MW793.98 g/mol
LogP7.77
Rot. Bonds12

About 2-(benzylamino)-9-propan-2-yl-1H-purin-6-one;4-(benzylamino)-1-propan-2-ylpyrimidin-2-one;N-benzyl-9-propan-2-ylpurin-6-amine

2-(benzylamino)-9-propan-2-yl-1H-purin-6-one;4-(benzylamino)-1-propan-2-ylpyrimidin-2-one;N-benzyl-9-propan-2-ylpurin-6-amine (PubChem CID 158643822) has the molecular formula C44H51N13O2 and a molecular weight of 793.98 g/mol. Its IUPAC name is 2-(benzylamino)-9-propan-2-yl-1H-purin-6-one;4-(benzylamino)-1-propan-2-ylpyrimidin-2-one;N-benzyl-9-propan-2-ylpurin-6-amine.

Molecular Properties

Compound Name2-(benzylamino)-9-propan-2-yl-1H-purin-6-one;4-(benzylamino)-1-propan-2-ylpyrimidin-2-one;N-benzyl-9-propan-2-ylpurin-6-amine
PubChem CID158643822
Molecular FormulaC44H51N13O2
Molecular Weight793.98 g/mol
Exact Mass793.43
IUPAC Name2-(benzylamino)-9-propan-2-yl-1H-purin-6-one;4-(benzylamino)-1-propan-2-ylpyrimidin-2-one;N-benzyl-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1ccc(NCc2ccccc2)nc1=O.CC(C)n1cnc2c(=O)[nH]c(NCc3ccccc3)nc21.CC(C)n1cnc2c(NCc3ccccc3)ncnc21
InChIInChI=1S/C15H17N5O.C15H17N5.C14H17N3O/c1-10(2)20-9-17-12-13(20)18-15(19-14(12)21)16-8-11-6-4-3-5-7-11;1-11(2)20-10-19-13-14(17-9-18-15(13)20)16-8-12-6-4-3-5-7-12;1-11(2)17-9-8-13(16-14(17)18)15-10-12-6-4-3-5-7-12/h3-7,9-10H,8H2,1-2H3,(H2,16,18,19,21);3-7,9-11H,8H2,1-2H3,(H,16,17,18);3-9,11H,10H2,1-2H3,(H,15,16,18)
InChIKeyIASGSFNDZZIQAE-UHFFFAOYSA-N
XLogP7.77
TPSA178.15 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500793.98
LogP ≤ 57.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 2-(benzylamino)-9-propan-2-yl-1H-purin-6-one;4-(benzylamino)-1-propan-2-ylpyrimidin-2-one;N-benzyl-9-propan-2-ylpurin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-9-propan-2-yl-1H-purin-6-one;4-(benzylamino)-1-propan-2-ylpyrimidin-2-one;N-benzyl-9-propan-2-ylpurin-6-amine?
The IUPAC name of 2-(benzylamino)-9-propan-2-yl-1H-purin-6-one;4-(benzylamino)-1-propan-2-ylpyrimidin-2-one;N-benzyl-9-propan-2-ylpurin-6-amine (CID 158643822) is 2-(benzylamino)-9-propan-2-yl-1H-purin-6-one;4-(benzylamino)-1-propan-2-ylpyrimidin-2-one;N-benzyl-9-propan-2-ylpurin-6-amine.
What is the SMILES notation for 2-(benzylamino)-9-propan-2-yl-1H-purin-6-one;4-(benzylamino)-1-propan-2-ylpyrimidin-2-one;N-benzyl-9-propan-2-ylpurin-6-amine?
The canonical SMILES for 2-(benzylamino)-9-propan-2-yl-1H-purin-6-one;4-(benzylamino)-1-propan-2-ylpyrimidin-2-one;N-benzyl-9-propan-2-ylpurin-6-amine is CC(C)n1ccc(NCc2ccccc2)nc1=O.CC(C)n1cnc2c(=O)[nH]c(NCc3ccccc3)nc21.CC(C)n1cnc2c(NCc3ccccc3)ncnc21.
What is the InChIKey of 2-(benzylamino)-9-propan-2-yl-1H-purin-6-one;4-(benzylamino)-1-propan-2-ylpyrimidin-2-one;N-benzyl-9-propan-2-ylpurin-6-amine?
The InChIKey is IASGSFNDZZIQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O.C15H17N5.C14H17N3O/c1-10(2)20-9-17-12-13(20)18-15(19-14(12)21)16-8-11-6-4-3-5-7-11;1-11(2)20-10-19-13-14(17-9-18-15(13)20)16-8-12-6-4-3-5-7-12;1-11(2)17-9-8-13(16-14(17)18)15-10-12-6-4-3-5-7-12/h3-7,9-10H,8H2,1-2H3,(H2,16,18,19,21);3-7,9-11H,8H2,1-2H3,(H,16,17,18);3-9,11H,10H2,1-2H3,(H,15,16,18).
What are the key properties of 2-(benzylamino)-9-propan-2-yl-1H-purin-6-one;4-(benzylamino)-1-propan-2-ylpyrimidin-2-one;N-benzyl-9-propan-2-ylpurin-6-amine?
2-(benzylamino)-9-propan-2-yl-1H-purin-6-one;4-(benzylamino)-1-propan-2-ylpyrimidin-2-one;N-benzyl-9-propan-2-ylpurin-6-amine has a molecular weight of 793.98 g/mol, XLogP of 7.77, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-9-propan-2-yl-1H-purin-6-one;4-(benzylamino)-1-propan-2-ylpyrimidin-2-one;N-benzyl-9-propan-2-ylpurin-6-amine is sourced from PubChem (CID 158643822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).