4-(2,2-dimethyl-1,3-dioxa-8-azaspiro[4.5]decan-8-yl)-6-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-pyrazin-2-ylpyridine-2,6-diamine

C26H31FN6O2 — CID 67007952

IUPAC4-(2,2-dimethyl-1,3-dioxa-8-azaspiro[4.5]decan-8-yl)-6-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-pyrazin-2-ylpyridine-2,6-diamine
SMILESC[C@H](Nc1cc(N2CCC3(CC2)COC(C)(C)O3)cc(Nc2cnccn2)n1)c1ccc(F)cc1
InChIInChI=1S/C26H31FN6O2/c1-18(19-4-6-20(27)7-5-19)30-22-14-21(15-23(31-22)32-24-16-28-10-11-29-24)33-12-8-26(9-13-33)17-34-25(2,3)35-26/h4-7,10-11,14-16,18H,8-9,12-13,17H2,1-3H3,(H2,29,30,31,32)/t18-/m0/s1
InChIKeyCGCZSDCGSGQHQU-SFHVURJKSA-N
MW478.57 g/mol
LogP5.05
Rot. Bonds6

About 4-(2,2-dimethyl-1,3-dioxa-8-azaspiro[4.5]decan-8-yl)-6-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-pyrazin-2-ylpyridine-2,6-diamine

4-(2,2-dimethyl-1,3-dioxa-8-azaspiro[4.5]decan-8-yl)-6-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-pyrazin-2-ylpyridine-2,6-diamine (PubChem CID 67007952) has the molecular formula C26H31FN6O2 and a molecular weight of 478.57 g/mol. Its IUPAC name is 4-(2,2-dimethyl-1,3-dioxa-8-azaspiro[4.5]decan-8-yl)-6-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-pyrazin-2-ylpyridine-2,6-diamine.

Molecular Properties

Compound Name4-(2,2-dimethyl-1,3-dioxa-8-azaspiro[4.5]decan-8-yl)-6-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-pyrazin-2-ylpyridine-2,6-diamine
PubChem CID67007952
Molecular FormulaC26H31FN6O2
Molecular Weight478.57 g/mol
Exact Mass478.25
IUPAC Name4-(2,2-dimethyl-1,3-dioxa-8-azaspiro[4.5]decan-8-yl)-6-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-pyrazin-2-ylpyridine-2,6-diamine
SMILESC[C@H](Nc1cc(N2CCC3(CC2)COC(C)(C)O3)cc(Nc2cnccn2)n1)c1ccc(F)cc1
InChIInChI=1S/C26H31FN6O2/c1-18(19-4-6-20(27)7-5-19)30-22-14-21(15-23(31-22)32-24-16-28-10-11-29-24)33-12-8-26(9-13-33)17-34-25(2,3)35-26/h4-7,10-11,14-16,18H,8-9,12-13,17H2,1-3H3,(H2,29,30,31,32)/t18-/m0/s1
InChIKeyCGCZSDCGSGQHQU-SFHVURJKSA-N
XLogP5.05
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-(2,2-dimethyl-1,3-dioxa-8-azaspiro[4.5]decan-8-yl)-6-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-pyrazin-2-ylpyridine-2,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethyl-1,3-dioxa-8-azaspiro[4.5]decan-8-yl)-6-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-pyrazin-2-ylpyridine-2,6-diamine?
The IUPAC name of 4-(2,2-dimethyl-1,3-dioxa-8-azaspiro[4.5]decan-8-yl)-6-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-pyrazin-2-ylpyridine-2,6-diamine (CID 67007952) is 4-(2,2-dimethyl-1,3-dioxa-8-azaspiro[4.5]decan-8-yl)-6-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-pyrazin-2-ylpyridine-2,6-diamine.
What is the SMILES notation for 4-(2,2-dimethyl-1,3-dioxa-8-azaspiro[4.5]decan-8-yl)-6-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-pyrazin-2-ylpyridine-2,6-diamine?
The canonical SMILES for 4-(2,2-dimethyl-1,3-dioxa-8-azaspiro[4.5]decan-8-yl)-6-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-pyrazin-2-ylpyridine-2,6-diamine is C[C@H](Nc1cc(N2CCC3(CC2)COC(C)(C)O3)cc(Nc2cnccn2)n1)c1ccc(F)cc1.
What is the InChIKey of 4-(2,2-dimethyl-1,3-dioxa-8-azaspiro[4.5]decan-8-yl)-6-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-pyrazin-2-ylpyridine-2,6-diamine?
The InChIKey is CGCZSDCGSGQHQU-SFHVURJKSA-N. The full InChI is InChI=1S/C26H31FN6O2/c1-18(19-4-6-20(27)7-5-19)30-22-14-21(15-23(31-22)32-24-16-28-10-11-29-24)33-12-8-26(9-13-33)17-34-25(2,3)35-26/h4-7,10-11,14-16,18H,8-9,12-13,17H2,1-3H3,(H2,29,30,31,32)/t18-/m0/s1.
What are the key properties of 4-(2,2-dimethyl-1,3-dioxa-8-azaspiro[4.5]decan-8-yl)-6-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-pyrazin-2-ylpyridine-2,6-diamine?
4-(2,2-dimethyl-1,3-dioxa-8-azaspiro[4.5]decan-8-yl)-6-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-pyrazin-2-ylpyridine-2,6-diamine has a molecular weight of 478.57 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethyl-1,3-dioxa-8-azaspiro[4.5]decan-8-yl)-6-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-pyrazin-2-ylpyridine-2,6-diamine is sourced from PubChem (CID 67007952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).