2-N-[2-methoxy-4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine

C24H29N7O3 — CID 69180929

IUPAC2-N-[2-methoxy-4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine
SMILESCOc1cc(C#CCN2CCOCC2)ccc1Nc1nc(NC2CCOCC2)c2[nH]cnc2n1
InChIInChI=1S/C24H29N7O3/c1-32-20-15-17(3-2-8-31-9-13-34-14-10-31)4-5-19(20)28-24-29-22-21(25-16-26-22)23(30-24)27-18-6-11-33-12-7-18/h4-5,15-16,18H,6-14H2,1H3,(H3,25,26,27,28,29,30)
InChIKeyBWBRQZLWVQSVGH-UHFFFAOYSA-N
MW463.54 g/mol
LogP2.38
Rot. Bonds6

About 2-N-[2-methoxy-4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine

2-N-[2-methoxy-4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine (PubChem CID 69180929) has the molecular formula C24H29N7O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is 2-N-[2-methoxy-4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine.

Molecular Properties

Compound Name2-N-[2-methoxy-4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine
PubChem CID69180929
Molecular FormulaC24H29N7O3
Molecular Weight463.54 g/mol
Exact Mass463.23
IUPAC Name2-N-[2-methoxy-4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine
SMILESCOc1cc(C#CCN2CCOCC2)ccc1Nc1nc(NC2CCOCC2)c2[nH]cnc2n1
InChIInChI=1S/C24H29N7O3/c1-32-20-15-17(3-2-8-31-9-13-34-14-10-31)4-5-19(20)28-24-29-22-21(25-16-26-22)23(30-24)27-18-6-11-33-12-7-18/h4-5,15-16,18H,6-14H2,1H3,(H3,25,26,27,28,29,30)
InChIKeyBWBRQZLWVQSVGH-UHFFFAOYSA-N
XLogP2.38
TPSA109.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-N-[2-methyl-4-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine
CID 46927803
6-N-cyclohexyl-2-N-(2-methoxy-4-methylphenyl)-7H-purine-2,6-diamine
CID 91243419
6-N-cyclohexyl-2-N-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]-7H-purine-2,6-diamine
CID 46927299
2-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine
CID 69263762
6-N-cyclohexyl-2-N-(2-methyl-4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine;hydrochloride
CID 91895225
[4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 70692558
[1-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 70688375
1-[4-[[2-(4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidin-1-yl]ethanone
CID 59160532
[4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 68749690
2-[4-[3-methoxy-4-[[6-(oxan-4-ylamino)-7H-purin-9-ium-2-yl]amino]phenyl]-1,4-diazepan-1-yl]ethanol
CID 123232202
6-N-[(4S)-dithian-4-yl]-2-N-(4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine
CID 146282299
2-chloro-N-(4-morpholin-4-ylcyclohexyl)-7H-purin-6-amine
CID 87725250

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-methoxy-4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine?
The IUPAC name of 2-N-[2-methoxy-4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine (CID 69180929) is 2-N-[2-methoxy-4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine.
What is the SMILES notation for 2-N-[2-methoxy-4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine?
The canonical SMILES for 2-N-[2-methoxy-4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine is COc1cc(C#CCN2CCOCC2)ccc1Nc1nc(NC2CCOCC2)c2[nH]cnc2n1.
What is the InChIKey of 2-N-[2-methoxy-4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine?
The InChIKey is BWBRQZLWVQSVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O3/c1-32-20-15-17(3-2-8-31-9-13-34-14-10-31)4-5-19(20)28-24-29-22-21(25-16-26-22)23(30-24)27-18-6-11-33-12-7-18/h4-5,15-16,18H,6-14H2,1H3,(H3,25,26,27,28,29,30).
What are the key properties of 2-N-[2-methoxy-4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine?
2-N-[2-methoxy-4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine has a molecular weight of 463.54 g/mol, XLogP of 2.38, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-methoxy-4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine is sourced from PubChem (CID 69180929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).