2-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyphenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine

C24H32N8O2 — CID 46926739

IUPAC2-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyphenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine
SMILESCOc1cc(N2CCN3CCCC3C2)ccc1Nc1nc(NC2CCOCC2)c2[nH]cnc2n1
InChIInChI=1S/C24H32N8O2/c1-33-20-13-17(32-10-9-31-8-2-3-18(31)14-32)4-5-19(20)28-24-29-22-21(25-15-26-22)23(30-24)27-16-6-11-34-12-7-16/h4-5,13,15-16,18H,2-3,6-12,14H2,1H3,(H3,25,26,27,28,29,30)
InChIKeyDWLUHAFLGFIVCO-UHFFFAOYSA-N
MW464.57 g/mol
LogP2.98
Rot. Bonds6

About 2-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyphenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine

2-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyphenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine (PubChem CID 46926739) has the molecular formula C24H32N8O2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 2-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyphenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine.

Molecular Properties

Compound Name2-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyphenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine
PubChem CID46926739
Molecular FormulaC24H32N8O2
Molecular Weight464.57 g/mol
Exact Mass464.26
IUPAC Name2-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyphenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine
SMILESCOc1cc(N2CCN3CCCC3C2)ccc1Nc1nc(NC2CCOCC2)c2[nH]cnc2n1
InChIInChI=1S/C24H32N8O2/c1-33-20-13-17(32-10-9-31-8-2-3-18(31)14-32)4-5-19(20)28-24-29-22-21(25-15-26-22)23(30-24)27-16-6-11-34-12-7-16/h4-5,13,15-16,18H,2-3,6-12,14H2,1H3,(H3,25,26,27,28,29,30)
InChIKeyDWLUHAFLGFIVCO-UHFFFAOYSA-N
XLogP2.98
TPSA103.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyphenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyphenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine?
The IUPAC name of 2-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyphenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine (CID 46926739) is 2-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyphenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine.
What is the SMILES notation for 2-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyphenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine?
The canonical SMILES for 2-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyphenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine is COc1cc(N2CCN3CCCC3C2)ccc1Nc1nc(NC2CCOCC2)c2[nH]cnc2n1.
What is the InChIKey of 2-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyphenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine?
The InChIKey is DWLUHAFLGFIVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N8O2/c1-33-20-13-17(32-10-9-31-8-2-3-18(31)14-32)4-5-19(20)28-24-29-22-21(25-15-26-22)23(30-24)27-16-6-11-34-12-7-16/h4-5,13,15-16,18H,2-3,6-12,14H2,1H3,(H3,25,26,27,28,29,30).
What are the key properties of 2-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyphenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine?
2-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyphenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine has a molecular weight of 464.57 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyphenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine is sourced from PubChem (CID 46926739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).