6,6-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-8,9-dihydropurino[8,9-c][1,4]oxazine

C25H33N7O2 — CID 57387154

IUPAC6,6-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-8,9-dihydropurino[8,9-c][1,4]oxazine
SMILESCN1CCN(c2ccc(-c3nc(N4CCOCC4)c4nc5n(c4n3)CCOC5(C)C)cc2)CC1
InChIInChI=1S/C25H33N7O2/c1-25(2)24-26-20-22(31-12-15-33-16-13-31)27-21(28-23(20)32(24)14-17-34-25)18-4-6-19(7-5-18)30-10-8-29(3)9-11-30/h4-7H,8-17H2,1-3H3
InChIKeyUJGHDAACJFSLGS-UHFFFAOYSA-N
MW463.59 g/mol
LogP2.35
Rot. Bonds3

About 6,6-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-8,9-dihydropurino[8,9-c][1,4]oxazine

6,6-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-8,9-dihydropurino[8,9-c][1,4]oxazine (PubChem CID 57387154) has the molecular formula C25H33N7O2 and a molecular weight of 463.59 g/mol. Its IUPAC name is 6,6-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-8,9-dihydropurino[8,9-c][1,4]oxazine.

Molecular Properties

Compound Name6,6-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-8,9-dihydropurino[8,9-c][1,4]oxazine
PubChem CID57387154
Molecular FormulaC25H33N7O2
Molecular Weight463.59 g/mol
Exact Mass463.27
IUPAC Name6,6-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-8,9-dihydropurino[8,9-c][1,4]oxazine
SMILESCN1CCN(c2ccc(-c3nc(N4CCOCC4)c4nc5n(c4n3)CCOC5(C)C)cc2)CC1
InChIInChI=1S/C25H33N7O2/c1-25(2)24-26-20-22(31-12-15-33-16-13-31)27-21(28-23(20)32(24)14-17-34-25)18-4-6-19(7-5-18)30-10-8-29(3)9-11-30/h4-7H,8-17H2,1-3H3
InChIKeyUJGHDAACJFSLGS-UHFFFAOYSA-N
XLogP2.35
TPSA71.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.59
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-8,9-dihydropurino[8,9-c][1,4]oxazine?
The IUPAC name of 6,6-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-8,9-dihydropurino[8,9-c][1,4]oxazine (CID 57387154) is 6,6-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-8,9-dihydropurino[8,9-c][1,4]oxazine.
What is the SMILES notation for 6,6-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-8,9-dihydropurino[8,9-c][1,4]oxazine?
The canonical SMILES for 6,6-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-8,9-dihydropurino[8,9-c][1,4]oxazine is CN1CCN(c2ccc(-c3nc(N4CCOCC4)c4nc5n(c4n3)CCOC5(C)C)cc2)CC1.
What is the InChIKey of 6,6-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-8,9-dihydropurino[8,9-c][1,4]oxazine?
The InChIKey is UJGHDAACJFSLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O2/c1-25(2)24-26-20-22(31-12-15-33-16-13-31)27-21(28-23(20)32(24)14-17-34-25)18-4-6-19(7-5-18)30-10-8-29(3)9-11-30/h4-7H,8-17H2,1-3H3.
What are the key properties of 6,6-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-8,9-dihydropurino[8,9-c][1,4]oxazine?
6,6-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-8,9-dihydropurino[8,9-c][1,4]oxazine has a molecular weight of 463.59 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-8,9-dihydropurino[8,9-c][1,4]oxazine is sourced from PubChem (CID 57387154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).