[3-[(2,6-dimethylpyrimidin-4-yl)amino]phenyl]-[(3S)-3-phenoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone

C27H30N4O3 — CID 129453372

IUPAC[3-[(2,6-dimethylpyrimidin-4-yl)amino]phenyl]-[(3S)-3-phenoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
SMILESCc1cc(Nc2cccc(C(=O)N3CCC4(CC3)C[C@H](Oc3ccccc3)CO4)c2)nc(C)n1
InChIInChI=1S/C27H30N4O3/c1-19-15-25(29-20(2)28-19)30-22-8-6-7-21(16-22)26(32)31-13-11-27(12-14-31)17-24(18-33-27)34-23-9-4-3-5-10-23/h3-10,15-16,24H,11-14,17-18H2,1-2H3,(H,28,29,30)/t24-/m0/s1
InChIKeyAKIWPQVHTUQVDF-DEOSSOPVSA-N
MW458.56 g/mol
LogP4.68
Rot. Bonds5

About [3-[(2,6-dimethylpyrimidin-4-yl)amino]phenyl]-[(3S)-3-phenoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone

[3-[(2,6-dimethylpyrimidin-4-yl)amino]phenyl]-[(3S)-3-phenoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone (PubChem CID 129453372) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is [3-[(2,6-dimethylpyrimidin-4-yl)amino]phenyl]-[(3S)-3-phenoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone.

Molecular Properties

Compound Name[3-[(2,6-dimethylpyrimidin-4-yl)amino]phenyl]-[(3S)-3-phenoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
PubChem CID129453372
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name[3-[(2,6-dimethylpyrimidin-4-yl)amino]phenyl]-[(3S)-3-phenoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
SMILESCc1cc(Nc2cccc(C(=O)N3CCC4(CC3)C[C@H](Oc3ccccc3)CO4)c2)nc(C)n1
InChIInChI=1S/C27H30N4O3/c1-19-15-25(29-20(2)28-19)30-22-8-6-7-21(16-22)26(32)31-13-11-27(12-14-31)17-24(18-33-27)34-23-9-4-3-5-10-23/h3-10,15-16,24H,11-14,17-18H2,1-2H3,(H,28,29,30)/t24-/m0/s1
InChIKeyAKIWPQVHTUQVDF-DEOSSOPVSA-N
XLogP4.68
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3-phenoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 110149617
2,2-dimethyl-1-[(3R)-3-phenoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]propan-1-one
CID 97488515
4-[3-[(2,6-dimethylpyrimidin-4-yl)amino]benzoyl]-N,N,1-trimethylpiperazine-2-carboxamide
CID 110086100
1-[3-[(2,6-dimethylpyrimidin-4-yl)amino]benzoyl]-N-methyl-3-pyridin-2-ylpiperidine-3-carboxamide
CID 110149427
(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(3-methoxyphenyl)methanone
CID 91917960
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-morpholin-4-ylmethanone
CID 100779117
(6-methyl-3-pyridinyl)-[(3S)-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 97419197
[3-[(2,6-dimethylpyrimidin-4-yl)amino]phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 129459692
[3-[(2,6-dimethylpyrimidin-4-yl)amino]phenyl]-[(6S)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124951536
pyridin-2-yl-[(3R)-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 97395040
(5-methylimidazo[1,2-a]pyridin-2-yl)-[(3R,5R)-3-phenoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 110142172
phenyl-[(3R)-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 97418986

Frequently Asked Questions

What is the IUPAC name of [3-[(2,6-dimethylpyrimidin-4-yl)amino]phenyl]-[(3S)-3-phenoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone?
The IUPAC name of [3-[(2,6-dimethylpyrimidin-4-yl)amino]phenyl]-[(3S)-3-phenoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone (CID 129453372) is [3-[(2,6-dimethylpyrimidin-4-yl)amino]phenyl]-[(3S)-3-phenoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone.
What is the SMILES notation for [3-[(2,6-dimethylpyrimidin-4-yl)amino]phenyl]-[(3S)-3-phenoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone?
The canonical SMILES for [3-[(2,6-dimethylpyrimidin-4-yl)amino]phenyl]-[(3S)-3-phenoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone is Cc1cc(Nc2cccc(C(=O)N3CCC4(CC3)C[C@H](Oc3ccccc3)CO4)c2)nc(C)n1.
What is the InChIKey of [3-[(2,6-dimethylpyrimidin-4-yl)amino]phenyl]-[(3S)-3-phenoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone?
The InChIKey is AKIWPQVHTUQVDF-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-19-15-25(29-20(2)28-19)30-22-8-6-7-21(16-22)26(32)31-13-11-27(12-14-31)17-24(18-33-27)34-23-9-4-3-5-10-23/h3-10,15-16,24H,11-14,17-18H2,1-2H3,(H,28,29,30)/t24-/m0/s1.
What are the key properties of [3-[(2,6-dimethylpyrimidin-4-yl)amino]phenyl]-[(3S)-3-phenoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone?
[3-[(2,6-dimethylpyrimidin-4-yl)amino]phenyl]-[(3S)-3-phenoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone has a molecular weight of 458.56 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,6-dimethylpyrimidin-4-yl)amino]phenyl]-[(3S)-3-phenoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone is sourced from PubChem (CID 129453372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).