[(6S)-6-(imidazo[1,2-a]pyridin-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone

C24H24N6O2 — CID 124950222

IUPAC[(6S)-6-(imidazo[1,2-a]pyridin-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
SMILESO=C(c1cccc(Nc2ncccn2)c1)N1CCOC[C@@H](Cc2ccc3nccn3c2)C1
InChIInChI=1S/C24H24N6O2/c31-23(20-3-1-4-21(14-20)28-24-26-7-2-8-27-24)30-11-12-32-17-19(16-30)13-18-5-6-22-25-9-10-29(22)15-18/h1-10,14-15,19H,11-13,16-17H2,(H,26,27,28)/t19-/m0/s1
InChIKeyDADAXUCZPHSQRE-IBGZPJMESA-N
MW428.50 g/mol
LogP3.20
Rot. Bonds5

About [(6S)-6-(imidazo[1,2-a]pyridin-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone

[(6S)-6-(imidazo[1,2-a]pyridin-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone (PubChem CID 124950222) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is [(6S)-6-(imidazo[1,2-a]pyridin-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone.

Molecular Properties

Compound Name[(6S)-6-(imidazo[1,2-a]pyridin-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
PubChem CID124950222
Molecular FormulaC24H24N6O2
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC Name[(6S)-6-(imidazo[1,2-a]pyridin-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
SMILESO=C(c1cccc(Nc2ncccn2)c1)N1CCOC[C@@H](Cc2ccc3nccn3c2)C1
InChIInChI=1S/C24H24N6O2/c31-23(20-3-1-4-21(14-20)28-24-26-7-2-8-27-24)30-11-12-32-17-19(16-30)13-18-5-6-22-25-9-10-29(22)15-18/h1-10,14-15,19H,11-13,16-17H2,(H,26,27,28)/t19-/m0/s1
InChIKeyDADAXUCZPHSQRE-IBGZPJMESA-N
XLogP3.20
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(6R)-6-(imidazo[1,2-a]pyridin-6-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrimidin-2-yloxyphenyl)methanone
CID 125001515
[6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 110149613
[(6R)-6-(imidazo[1,2-a]pyridin-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-methoxy-3-(pyridin-3-ylmethylamino)phenyl]methanone
CID 124963057
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 129458418
[3-[(4-fluorophenyl)methoxy]phenyl]-[(6S)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 129454262
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 175659310
[3-[(2,6-dimethylpyrimidin-4-yl)amino]phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 129459692
[(6R)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]-pyridazin-4-ylmethanone
CID 125023457
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125018822
[6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]-pyrimidin-5-ylmethanone
CID 110111617
[(6R)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(6-methyl-3-pyridinyl)methanone
CID 125025016
[(6R)-6-(isoquinolin-6-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrimidin-2-yloxyphenyl)methanone
CID 124940656

Frequently Asked Questions

What is the IUPAC name of [(6S)-6-(imidazo[1,2-a]pyridin-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone?
The IUPAC name of [(6S)-6-(imidazo[1,2-a]pyridin-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone (CID 124950222) is [(6S)-6-(imidazo[1,2-a]pyridin-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone.
What is the SMILES notation for [(6S)-6-(imidazo[1,2-a]pyridin-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone?
The canonical SMILES for [(6S)-6-(imidazo[1,2-a]pyridin-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone is O=C(c1cccc(Nc2ncccn2)c1)N1CCOC[C@@H](Cc2ccc3nccn3c2)C1.
What is the InChIKey of [(6S)-6-(imidazo[1,2-a]pyridin-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone?
The InChIKey is DADAXUCZPHSQRE-IBGZPJMESA-N. The full InChI is InChI=1S/C24H24N6O2/c31-23(20-3-1-4-21(14-20)28-24-26-7-2-8-27-24)30-11-12-32-17-19(16-30)13-18-5-6-22-25-9-10-29(22)15-18/h1-10,14-15,19H,11-13,16-17H2,(H,26,27,28)/t19-/m0/s1.
What are the key properties of [(6S)-6-(imidazo[1,2-a]pyridin-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone?
[(6S)-6-(imidazo[1,2-a]pyridin-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone has a molecular weight of 428.50 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-(imidazo[1,2-a]pyridin-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone is sourced from PubChem (CID 124950222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).