N-[2-(6-methoxy-3-pyridinyl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine

C25H31N7O — CID 117080808

IUPACN-[2-(6-methoxy-3-pyridinyl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
SMILESCOc1ccc(-c2nc(NCCN(C(C)C)C(C)C)c3ncn(-c4ccccc4)c3n2)cn1
InChIInChI=1S/C25H31N7O/c1-17(2)31(18(3)4)14-13-26-24-22-25(32(16-28-22)20-9-7-6-8-10-20)30-23(29-24)19-11-12-21(33-5)27-15-19/h6-12,15-18H,13-14H2,1-5H3,(H,26,29,30)
InChIKeySAPDNUBLRDWRRO-UHFFFAOYSA-N
MW445.57 g/mol
LogP4.42
Rot. Bonds9

About N-[2-(6-methoxy-3-pyridinyl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine

N-[2-(6-methoxy-3-pyridinyl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine (PubChem CID 117080808) has the molecular formula C25H31N7O and a molecular weight of 445.57 g/mol. Its IUPAC name is N-[2-(6-methoxy-3-pyridinyl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[2-(6-methoxy-3-pyridinyl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
PubChem CID117080808
Molecular FormulaC25H31N7O
Molecular Weight445.57 g/mol
Exact Mass445.26
IUPAC NameN-[2-(6-methoxy-3-pyridinyl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
SMILESCOc1ccc(-c2nc(NCCN(C(C)C)C(C)C)c3ncn(-c4ccccc4)c3n2)cn1
InChIInChI=1S/C25H31N7O/c1-17(2)31(18(3)4)14-13-26-24-22-25(32(16-28-22)20-9-7-6-8-10-20)30-23(29-24)19-11-12-21(33-5)27-15-19/h6-12,15-18H,13-14H2,1-5H3,(H,26,29,30)
InChIKeySAPDNUBLRDWRRO-UHFFFAOYSA-N
XLogP4.42
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-ethyl-9-phenylpurine-2,6-diamine
CID 117091747
N-[2-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 117080140
2-(4-methoxyphenyl)-N,9-diphenylpurin-6-amine
CID 117085593
N-[2-(4-morpholin-4-ylpiperidin-1-yl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 117085150
2-(6-morpholin-4-yl-3-pyridinyl)-N-(2-phenoxyethyl)-9-phenylpurin-6-amine
CID 117082236
2-[[2-(6-morpholin-4-yl-3-pyridinyl)-9-phenylpurin-6-yl]amino]ethanol
CID 117081487
1-[2-[2-(6-methoxy-3-pyridinyl)-6-(2-phenoxyethylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117082665
[4-[6-[2-(4-methoxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117091915
[4-[6-(2-hydroxyethylamino)-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117079256
4-[2-[[2-(4-methoxyphenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol
CID 117084437
N-(1-phenylimidazol-2-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 106555586
2-(6-methoxy-3-pyridinyl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117086588

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-methoxy-3-pyridinyl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The IUPAC name of N-[2-(6-methoxy-3-pyridinyl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine (CID 117080808) is N-[2-(6-methoxy-3-pyridinyl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N-[2-(6-methoxy-3-pyridinyl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The canonical SMILES for N-[2-(6-methoxy-3-pyridinyl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine is COc1ccc(-c2nc(NCCN(C(C)C)C(C)C)c3ncn(-c4ccccc4)c3n2)cn1.
What is the InChIKey of N-[2-(6-methoxy-3-pyridinyl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The InChIKey is SAPDNUBLRDWRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O/c1-17(2)31(18(3)4)14-13-26-24-22-25(32(16-28-22)20-9-7-6-8-10-20)30-23(29-24)19-11-12-21(33-5)27-15-19/h6-12,15-18H,13-14H2,1-5H3,(H,26,29,30).
What are the key properties of N-[2-(6-methoxy-3-pyridinyl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
N-[2-(6-methoxy-3-pyridinyl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine has a molecular weight of 445.57 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-methoxy-3-pyridinyl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 117080808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).