6-N-[(4,6-dimethyl-3-pyridinyl)methyl]-2-N-[(3R)-2-methylhex-4-yn-3-yl]-9-propan-2-ylpurine-2,6-diamine

C23H31N7 — CID 126746739

IUPAC6-N-[(4,6-dimethyl-3-pyridinyl)methyl]-2-N-[(3R)-2-methylhex-4-yn-3-yl]-9-propan-2-ylpurine-2,6-diamine
SMILESCC#C[C@H](Nc1nc(NCc2cnc(C)cc2C)c2ncn(C(C)C)c2n1)C(C)C
InChIInChI=1S/C23H31N7/c1-8-9-19(14(2)3)27-23-28-21(20-22(29-23)30(13-26-20)15(4)5)25-12-18-11-24-17(7)10-16(18)6/h10-11,13-15,19H,12H2,1-7H3,(H2,25,27,28,29)/t19-/m0/s1
InChIKeyVUMTWOQTGILLKT-IBGZPJMESA-N
MW405.55 g/mol
LogP4.49
Rot. Bonds7

About 6-N-[(4,6-dimethyl-3-pyridinyl)methyl]-2-N-[(3R)-2-methylhex-4-yn-3-yl]-9-propan-2-ylpurine-2,6-diamine

6-N-[(4,6-dimethyl-3-pyridinyl)methyl]-2-N-[(3R)-2-methylhex-4-yn-3-yl]-9-propan-2-ylpurine-2,6-diamine (PubChem CID 126746739) has the molecular formula C23H31N7 and a molecular weight of 405.55 g/mol. Its IUPAC name is 6-N-[(4,6-dimethyl-3-pyridinyl)methyl]-2-N-[(3R)-2-methylhex-4-yn-3-yl]-9-propan-2-ylpurine-2,6-diamine.

Molecular Properties

Compound Name6-N-[(4,6-dimethyl-3-pyridinyl)methyl]-2-N-[(3R)-2-methylhex-4-yn-3-yl]-9-propan-2-ylpurine-2,6-diamine
PubChem CID126746739
Molecular FormulaC23H31N7
Molecular Weight405.55 g/mol
Exact Mass405.26
IUPAC Name6-N-[(4,6-dimethyl-3-pyridinyl)methyl]-2-N-[(3R)-2-methylhex-4-yn-3-yl]-9-propan-2-ylpurine-2,6-diamine
SMILESCC#C[C@H](Nc1nc(NCc2cnc(C)cc2C)c2ncn(C(C)C)c2n1)C(C)C
InChIInChI=1S/C23H31N7/c1-8-9-19(14(2)3)27-23-28-21(20-22(29-23)30(13-26-20)15(4)5)25-12-18-11-24-17(7)10-16(18)6/h10-11,13-15,19H,12H2,1-7H3,(H2,25,27,28,29)/t19-/m0/s1
InChIKeyVUMTWOQTGILLKT-IBGZPJMESA-N
XLogP4.49
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-N-[(4,6-dimethyl-3-pyridinyl)methyl]-2-N-[(3R)-2-methylhex-4-yn-3-yl]-9-propan-2-ylpurine-2,6-diamine with MolForge

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Launch Full Analysis

Related Compounds

N-[(4,6-dimethyl-3-pyridinyl)methyl]-2-methyl-9-propan-2-ylpurin-6-amine
CID 163663761
4-[[6-[(2-amino-5-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol
CID 46927425
3-methyl-2-[[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;sulfane
CID 161351604
1-[[6-[(2-amino-5-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol
CID 46927356
2-N-[(3R)-2-methylpentan-3-yl]-9-propan-2-yl-6-N-(pyridin-3-ylmethyl)purine-2,6-diamine
CID 91472245
3-[[6-[(2-amino-5-fluorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol
CID 67003162
2-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-9-propan-2-ylpurin-6-amine
CID 59279636
6-N-[(2-amino-3-chlorophenyl)methyl]-2-N-(2-aminopropyl)-9-propan-2-ylpurine-2,6-diamine
CID 46926963
1-[[6-[(2-aminophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol
CID 46926797
(3S,4S)-4-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]hexan-3-ol
CID 16718284
4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]-2-methylphenol
CID 59098477
(3R,4S)-2-methyl-4-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]hexan-3-ol
CID 16718335

Frequently Asked Questions

What is the IUPAC name of 6-N-[(4,6-dimethyl-3-pyridinyl)methyl]-2-N-[(3R)-2-methylhex-4-yn-3-yl]-9-propan-2-ylpurine-2,6-diamine?
The IUPAC name of 6-N-[(4,6-dimethyl-3-pyridinyl)methyl]-2-N-[(3R)-2-methylhex-4-yn-3-yl]-9-propan-2-ylpurine-2,6-diamine (CID 126746739) is 6-N-[(4,6-dimethyl-3-pyridinyl)methyl]-2-N-[(3R)-2-methylhex-4-yn-3-yl]-9-propan-2-ylpurine-2,6-diamine.
What is the SMILES notation for 6-N-[(4,6-dimethyl-3-pyridinyl)methyl]-2-N-[(3R)-2-methylhex-4-yn-3-yl]-9-propan-2-ylpurine-2,6-diamine?
The canonical SMILES for 6-N-[(4,6-dimethyl-3-pyridinyl)methyl]-2-N-[(3R)-2-methylhex-4-yn-3-yl]-9-propan-2-ylpurine-2,6-diamine is CC#C[C@H](Nc1nc(NCc2cnc(C)cc2C)c2ncn(C(C)C)c2n1)C(C)C.
What is the InChIKey of 6-N-[(4,6-dimethyl-3-pyridinyl)methyl]-2-N-[(3R)-2-methylhex-4-yn-3-yl]-9-propan-2-ylpurine-2,6-diamine?
The InChIKey is VUMTWOQTGILLKT-IBGZPJMESA-N. The full InChI is InChI=1S/C23H31N7/c1-8-9-19(14(2)3)27-23-28-21(20-22(29-23)30(13-26-20)15(4)5)25-12-18-11-24-17(7)10-16(18)6/h10-11,13-15,19H,12H2,1-7H3,(H2,25,27,28,29)/t19-/m0/s1.
What are the key properties of 6-N-[(4,6-dimethyl-3-pyridinyl)methyl]-2-N-[(3R)-2-methylhex-4-yn-3-yl]-9-propan-2-ylpurine-2,6-diamine?
6-N-[(4,6-dimethyl-3-pyridinyl)methyl]-2-N-[(3R)-2-methylhex-4-yn-3-yl]-9-propan-2-ylpurine-2,6-diamine has a molecular weight of 405.55 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(4,6-dimethyl-3-pyridinyl)methyl]-2-N-[(3R)-2-methylhex-4-yn-3-yl]-9-propan-2-ylpurine-2,6-diamine is sourced from PubChem (CID 126746739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).