N-[2-(4-morpholin-4-ylpiperidin-1-yl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine

C28H42N8O — CID 117085150

IUPACN-[2-(4-morpholin-4-ylpiperidin-1-yl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
SMILESCC(C)N(CCNc1nc(N2CCC(N3CCOCC3)CC2)nc2c1ncn2-c1ccccc1)C(C)C
InChIInChI=1S/C28H42N8O/c1-21(2)35(22(3)4)15-12-29-26-25-27(36(20-30-25)24-8-6-5-7-9-24)32-28(31-26)34-13-10-23(11-14-34)33-16-18-37-19-17-33/h5-9,20-23H,10-19H2,1-4H3,(H,29,31,32)
InChIKeyYKVWLANQVXKNIZ-UHFFFAOYSA-N
MW506.70 g/mol
LogP3.65
Rot. Bonds9

About N-[2-(4-morpholin-4-ylpiperidin-1-yl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine

N-[2-(4-morpholin-4-ylpiperidin-1-yl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine (PubChem CID 117085150) has the molecular formula C28H42N8O and a molecular weight of 506.70 g/mol. Its IUPAC name is N-[2-(4-morpholin-4-ylpiperidin-1-yl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[2-(4-morpholin-4-ylpiperidin-1-yl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
PubChem CID117085150
Molecular FormulaC28H42N8O
Molecular Weight506.70 g/mol
Exact Mass506.35
IUPAC NameN-[2-(4-morpholin-4-ylpiperidin-1-yl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
SMILESCC(C)N(CCNc1nc(N2CCC(N3CCOCC3)CC2)nc2c1ncn2-c1ccccc1)C(C)C
InChIInChI=1S/C28H42N8O/c1-21(2)35(22(3)4)15-12-29-26-25-27(36(20-30-25)24-8-6-5-7-9-24)32-28(31-26)34-13-10-23(11-14-34)33-16-18-37-19-17-33/h5-9,20-23H,10-19H2,1-4H3,(H,29,31,32)
InChIKeyYKVWLANQVXKNIZ-UHFFFAOYSA-N
XLogP3.65
TPSA74.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.70
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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
9-cyclohexyl-N-(2-morpholin-4-ylethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)purin-6-amine
CID 117085252
[1-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-thiophen-3-ylpurin-2-yl]pyrrolidin-2-yl]methanol
CID 117080461
2-(4-morpholin-4-ylpiperidin-1-yl)-9-thiophen-3-yl-N-(3,4,5-trimethoxyphenyl)purin-6-amine
CID 117084059
N-[2-(6-methoxy-3-pyridinyl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 117080808
2-N-(4-morpholin-4-ylphenyl)-6-N-(2-phenoxyethyl)-9-phenylpurine-2,6-diamine
CID 117089790
1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-(4-morpholin-4-ylpiperidin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117079092
9-(3-methylphenyl)-2-morpholin-4-yl-N-(naphthalen-1-ylmethyl)purin-6-amine
CID 118410510
2-N-[3-(dimethylamino)phenyl]-6-N-(2-morpholin-4-ylethyl)-9-phenylpurine-2,6-diamine
CID 117086163
N-(2-phenoxyethyl)-9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine
CID 117084685
6-N-benzyl-2-N-(2-morpholin-4-ylethyl)-9-phenylpurine-2,6-diamine
CID 117091551
N-[(5-bromothiophen-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine
CID 53245507

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-morpholin-4-ylpiperidin-1-yl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The IUPAC name of N-[2-(4-morpholin-4-ylpiperidin-1-yl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine (CID 117085150) is N-[2-(4-morpholin-4-ylpiperidin-1-yl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N-[2-(4-morpholin-4-ylpiperidin-1-yl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The canonical SMILES for N-[2-(4-morpholin-4-ylpiperidin-1-yl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine is CC(C)N(CCNc1nc(N2CCC(N3CCOCC3)CC2)nc2c1ncn2-c1ccccc1)C(C)C.
What is the InChIKey of N-[2-(4-morpholin-4-ylpiperidin-1-yl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The InChIKey is YKVWLANQVXKNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N8O/c1-21(2)35(22(3)4)15-12-29-26-25-27(36(20-30-25)24-8-6-5-7-9-24)32-28(31-26)34-13-10-23(11-14-34)33-16-18-37-19-17-33/h5-9,20-23H,10-19H2,1-4H3,(H,29,31,32).
What are the key properties of N-[2-(4-morpholin-4-ylpiperidin-1-yl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
N-[2-(4-morpholin-4-ylpiperidin-1-yl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine has a molecular weight of 506.70 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-morpholin-4-ylpiperidin-1-yl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 117085150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).