2-N-[2-methyl-4-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine

C25H32N8O — CID 46927803

IUPAC2-N-[2-methyl-4-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine
SMILESCc1cc(C#CCN2CCN(C)CC2)ccc1Nc1nc(NC2CCOCC2)c2[nH]cnc2n1
InChIInChI=1S/C25H32N8O/c1-18-16-19(4-3-9-33-12-10-32(2)11-13-33)5-6-21(18)29-25-30-23-22(26-17-27-23)24(31-25)28-20-7-14-34-15-8-20/h5-6,16-17,20H,7-15H2,1-2H3,(H3,26,27,28,29,30,31)
InChIKeyKIUWOCSMPBROAZ-UHFFFAOYSA-N
MW460.59 g/mol
LogP2.59
Rot. Bonds5

About 2-N-[2-methyl-4-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine

2-N-[2-methyl-4-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine (PubChem CID 46927803) has the molecular formula C25H32N8O and a molecular weight of 460.59 g/mol. Its IUPAC name is 2-N-[2-methyl-4-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine.

Molecular Properties

Compound Name2-N-[2-methyl-4-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine
PubChem CID46927803
Molecular FormulaC25H32N8O
Molecular Weight460.59 g/mol
Exact Mass460.27
IUPAC Name2-N-[2-methyl-4-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine
SMILESCc1cc(C#CCN2CCN(C)CC2)ccc1Nc1nc(NC2CCOCC2)c2[nH]cnc2n1
InChIInChI=1S/C25H32N8O/c1-18-16-19(4-3-9-33-12-10-32(2)11-13-33)5-6-21(18)29-25-30-23-22(26-17-27-23)24(31-25)28-20-7-14-34-15-8-20/h5-6,16-17,20H,7-15H2,1-2H3,(H3,26,27,28,29,30,31)
InChIKeyKIUWOCSMPBROAZ-UHFFFAOYSA-N
XLogP2.59
TPSA94.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.59
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-methyl-4-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine?
The IUPAC name of 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) is 2-N-[2-methyl-4-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine.
What is the SMILES notation for 2-N-[2-methyl-4-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine?
The canonical SMILES for 2-N-[2-methyl-4-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine is Cc1cc(C#CCN2CCN(C)CC2)ccc1Nc1nc(NC2CCOCC2)c2[nH]cnc2n1.
What is the InChIKey of 2-N-[2-methyl-4-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine?
The InChIKey is KIUWOCSMPBROAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O/c1-18-16-19(4-3-9-33-12-10-32(2)11-13-33)5-6-21(18)29-25-30-23-22(26-17-27-23)24(31-25)28-20-7-14-34-15-8-20/h5-6,16-17,20H,7-15H2,1-2H3,(H3,26,27,28,29,30,31).
What are the key properties of 2-N-[2-methyl-4-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine?
2-N-[2-methyl-4-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine has a molecular weight of 460.59 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-methyl-4-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine is sourced from PubChem (CID 46927803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).