N-(3,4-dihydro-1H-isochromen-6-ylmethyl)-6-(2-oxa-8-azaspiro[5.5]undecan-8-yl)-7H-purin-2-amine

C24H30N6O2 — CID 166399305

IUPACN-(3,4-dihydro-1H-isochromen-6-ylmethyl)-6-(2-oxa-8-azaspiro[5.5]undecan-8-yl)-7H-purin-2-amine
SMILESc1nc2nc(NCc3ccc4c(c3)CCOC4)nc(N3CCCC4(CCCOC4)C3)c2[nH]1
InChIInChI=1S/C24H30N6O2/c1-6-24(7-2-9-32-15-24)14-30(8-1)22-20-21(27-16-26-20)28-23(29-22)25-12-17-3-4-19-13-31-10-5-18(19)11-17/h3-4,11,16H,1-2,5-10,12-15H2,(H2,25,26,27,28,29)
InChIKeyMQNKTYGFRLMUIH-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.43
Rot. Bonds4

About N-(3,4-dihydro-1H-isochromen-6-ylmethyl)-6-(2-oxa-8-azaspiro[5.5]undecan-8-yl)-7H-purin-2-amine

N-(3,4-dihydro-1H-isochromen-6-ylmethyl)-6-(2-oxa-8-azaspiro[5.5]undecan-8-yl)-7H-purin-2-amine (PubChem CID 166399305) has the molecular formula C24H30N6O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-6-ylmethyl)-6-(2-oxa-8-azaspiro[5.5]undecan-8-yl)-7H-purin-2-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-6-ylmethyl)-6-(2-oxa-8-azaspiro[5.5]undecan-8-yl)-7H-purin-2-amine
PubChem CID166399305
Molecular FormulaC24H30N6O2
Molecular Weight434.54 g/mol
Exact Mass434.24
IUPAC NameN-(3,4-dihydro-1H-isochromen-6-ylmethyl)-6-(2-oxa-8-azaspiro[5.5]undecan-8-yl)-7H-purin-2-amine
SMILESc1nc2nc(NCc3ccc4c(c3)CCOC4)nc(N3CCCC4(CCCOC4)C3)c2[nH]1
InChIInChI=1S/C24H30N6O2/c1-6-24(7-2-9-32-15-24)14-30(8-1)22-20-21(27-16-26-20)28-23(29-22)25-12-17-3-4-19-13-31-10-5-18(19)11-17/h3-4,11,16H,1-2,5-10,12-15H2,(H2,25,26,27,28,29)
InChIKeyMQNKTYGFRLMUIH-UHFFFAOYSA-N
XLogP3.43
TPSA88.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isochromen-6-ylmethyl)-6-(2-oxa-8-azaspiro[5.5]undecan-8-yl)-7H-purin-2-amine?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-6-ylmethyl)-6-(2-oxa-8-azaspiro[5.5]undecan-8-yl)-7H-purin-2-amine (CID 166399305) is N-(3,4-dihydro-1H-isochromen-6-ylmethyl)-6-(2-oxa-8-azaspiro[5.5]undecan-8-yl)-7H-purin-2-amine.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-6-ylmethyl)-6-(2-oxa-8-azaspiro[5.5]undecan-8-yl)-7H-purin-2-amine?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-6-ylmethyl)-6-(2-oxa-8-azaspiro[5.5]undecan-8-yl)-7H-purin-2-amine is c1nc2nc(NCc3ccc4c(c3)CCOC4)nc(N3CCCC4(CCCOC4)C3)c2[nH]1.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-6-ylmethyl)-6-(2-oxa-8-azaspiro[5.5]undecan-8-yl)-7H-purin-2-amine?
The InChIKey is MQNKTYGFRLMUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2/c1-6-24(7-2-9-32-15-24)14-30(8-1)22-20-21(27-16-26-20)28-23(29-22)25-12-17-3-4-19-13-31-10-5-18(19)11-17/h3-4,11,16H,1-2,5-10,12-15H2,(H2,25,26,27,28,29).
What are the key properties of N-(3,4-dihydro-1H-isochromen-6-ylmethyl)-6-(2-oxa-8-azaspiro[5.5]undecan-8-yl)-7H-purin-2-amine?
N-(3,4-dihydro-1H-isochromen-6-ylmethyl)-6-(2-oxa-8-azaspiro[5.5]undecan-8-yl)-7H-purin-2-amine has a molecular weight of 434.54 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-1H-isochromen-6-ylmethyl)-6-(2-oxa-8-azaspiro[5.5]undecan-8-yl)-7H-purin-2-amine is sourced from PubChem (CID 166399305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).