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

C25H34N8O — CID 46926738

IUPAC2-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyphenyl]-6-N-cyclohexyl-7H-purine-2,6-diamine
SMILESCOc1cc(N2CCN3CCCC3C2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1
InChIInChI=1S/C25H34N8O/c1-34-21-14-18(33-13-12-32-11-5-8-19(32)15-33)9-10-20(21)29-25-30-23-22(26-16-27-23)24(31-25)28-17-6-3-2-4-7-17/h9-10,14,16-17,19H,2-8,11-13,15H2,1H3,(H3,26,27,28,29,30,31)
InChIKeyGLGWOJKFHJXQQT-UHFFFAOYSA-N
MW462.60 g/mol
LogP4.13
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-cyclohexyl-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-cyclohexyl-7H-purine-2,6-diamine (PubChem CID 46926738) has the molecular formula C25H34N8O and a molecular weight of 462.60 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-cyclohexyl-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-cyclohexyl-7H-purine-2,6-diamine
PubChem CID46926738
Molecular FormulaC25H34N8O
Molecular Weight462.60 g/mol
Exact Mass462.29
IUPAC Name2-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyphenyl]-6-N-cyclohexyl-7H-purine-2,6-diamine
SMILESCOc1cc(N2CCN3CCCC3C2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1
InChIInChI=1S/C25H34N8O/c1-34-21-14-18(33-13-12-32-11-5-8-19(32)15-33)9-10-20(21)29-25-30-23-22(26-16-27-23)24(31-25)28-17-6-3-2-4-7-17/h9-10,14,16-17,19H,2-8,11-13,15H2,1H3,(H3,26,27,28,29,30,31)
InChIKeyGLGWOJKFHJXQQT-UHFFFAOYSA-N
XLogP4.13
TPSA94.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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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-cyclohexyl-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-cyclohexyl-7H-purine-2,6-diamine (CID 46926738) is 2-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyphenyl]-6-N-cyclohexyl-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-cyclohexyl-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-cyclohexyl-7H-purine-2,6-diamine is COc1cc(N2CCN3CCCC3C2)ccc1Nc1nc(NC2CCCCC2)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-cyclohexyl-7H-purine-2,6-diamine?
The InChIKey is GLGWOJKFHJXQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N8O/c1-34-21-14-18(33-13-12-32-11-5-8-19(32)15-33)9-10-20(21)29-25-30-23-22(26-16-27-23)24(31-25)28-17-6-3-2-4-7-17/h9-10,14,16-17,19H,2-8,11-13,15H2,1H3,(H3,26,27,28,29,30,31).
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-cyclohexyl-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-cyclohexyl-7H-purine-2,6-diamine has a molecular weight of 462.60 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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-cyclohexyl-7H-purine-2,6-diamine is sourced from PubChem (CID 46926738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).