3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]-5-(oxan-4-yl)pentan-1-amine

C23H35N7O — CID 90166900

IUPAC3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]-5-(oxan-4-yl)pentan-1-amine
SMILESCCn1ncc(-c2nc3c(CC(CCN)CCC4CCOCC4)ncnc3n2C)c1C
InChIInChI=1S/C23H35N7O/c1-4-30-16(2)19(14-27-30)22-28-21-20(25-15-26-23(21)29(22)3)13-18(7-10-24)6-5-17-8-11-31-12-9-17/h14-15,17-18H,4-13,24H2,1-3H3
InChIKeyIKFKFLKEEZLUPZ-UHFFFAOYSA-N
MW425.58 g/mol
LogP3.27
Rot. Bonds9

About 3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]-5-(oxan-4-yl)pentan-1-amine

3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]-5-(oxan-4-yl)pentan-1-amine (PubChem CID 90166900) has the molecular formula C23H35N7O and a molecular weight of 425.58 g/mol. Its IUPAC name is 3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]-5-(oxan-4-yl)pentan-1-amine.

Molecular Properties

Compound Name3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]-5-(oxan-4-yl)pentan-1-amine
PubChem CID90166900
Molecular FormulaC23H35N7O
Molecular Weight425.58 g/mol
Exact Mass425.29
IUPAC Name3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]-5-(oxan-4-yl)pentan-1-amine
SMILESCCn1ncc(-c2nc3c(CC(CCN)CCC4CCOCC4)ncnc3n2C)c1C
InChIInChI=1S/C23H35N7O/c1-4-30-16(2)19(14-27-30)22-28-21-20(25-15-26-23(21)29(22)3)13-18(7-10-24)6-5-17-8-11-31-12-9-17/h14-15,17-18H,4-13,24H2,1-3H3
InChIKeyIKFKFLKEEZLUPZ-UHFFFAOYSA-N
XLogP3.27
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]-5-(oxan-4-yl)pentan-1-amine?
The IUPAC name of 3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]-5-(oxan-4-yl)pentan-1-amine (CID 90166900) is 3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]-5-(oxan-4-yl)pentan-1-amine.
What is the SMILES notation for 3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]-5-(oxan-4-yl)pentan-1-amine?
The canonical SMILES for 3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]-5-(oxan-4-yl)pentan-1-amine is CCn1ncc(-c2nc3c(CC(CCN)CCC4CCOCC4)ncnc3n2C)c1C.
What is the InChIKey of 3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]-5-(oxan-4-yl)pentan-1-amine?
The InChIKey is IKFKFLKEEZLUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7O/c1-4-30-16(2)19(14-27-30)22-28-21-20(25-15-26-23(21)29(22)3)13-18(7-10-24)6-5-17-8-11-31-12-9-17/h14-15,17-18H,4-13,24H2,1-3H3.
What are the key properties of 3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]-5-(oxan-4-yl)pentan-1-amine?
3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]-5-(oxan-4-yl)pentan-1-amine has a molecular weight of 425.58 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]-5-(oxan-4-yl)pentan-1-amine is sourced from PubChem (CID 90166900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).