1-[(4S)-4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]oxyazepan-1-yl]prop-2-en-1-one

C19H22N6O2 — CID 163301608

IUPAC1-[(4S)-4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]oxyazepan-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H](Oc2nc(-c3cnn(C)c3)cc3nccn23)CC1
InChIInChI=1S/C19H22N6O2/c1-3-18(26)24-8-4-5-15(6-9-24)27-19-22-16(14-12-21-23(2)13-14)11-17-20-7-10-25(17)19/h3,7,10-13,15H,1,4-6,8-9H2,2H3/t15-/m0/s1
InChIKeyCYLBECROJBBDFE-HNNXBMFYSA-N
MW366.43 g/mol
LogP2.08
Rot. Bonds4

About 1-[(4S)-4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]oxyazepan-1-yl]prop-2-en-1-one

1-[(4S)-4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]oxyazepan-1-yl]prop-2-en-1-one (PubChem CID 163301608) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is 1-[(4S)-4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]oxyazepan-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(4S)-4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]oxyazepan-1-yl]prop-2-en-1-one
PubChem CID163301608
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Name1-[(4S)-4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]oxyazepan-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H](Oc2nc(-c3cnn(C)c3)cc3nccn23)CC1
InChIInChI=1S/C19H22N6O2/c1-3-18(26)24-8-4-5-15(6-9-24)27-19-22-16(14-12-21-23(2)13-14)11-17-20-7-10-25(17)19/h3,7,10-13,15H,1,4-6,8-9H2,2H3/t15-/m0/s1
InChIKeyCYLBECROJBBDFE-HNNXBMFYSA-N
XLogP2.08
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[(4S)-1-ethenylsulfonylazepan-4-yl]oxy-7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidine
CID 163302220
1-[3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-en-1-one
CID 167070902
N-methyl-1-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]piperidin-3-amine;hydrochloride
CID 163302339
1-[(4S)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]ethanone
CID 163302299
N,3-dimethyl-3-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]oxycyclobutan-1-amine;2,2,2-trifluoroacetic acid
CID 175743593
1-[(4R)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-yn-1-one
CID 163301764
1-[(4S)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-yn-1-one
CID 163301962
tert-butyl 4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepane-1-carboxylate
CID 163302037
1-[(3R)-3-[5-(1-methylpyrazol-4-yl)-2-(2-phenylacetyl)phenoxy]piperidin-1-yl]prop-2-en-1-one
CID 158915406
5-(1-but-3-ynylpyrazol-4-yl)-7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidine
CID 71523168
1-[4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 175958440
tert-butyl (4R)-4-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepane-1-carboxylate
CID 163301459

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]oxyazepan-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(4S)-4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]oxyazepan-1-yl]prop-2-en-1-one (CID 163301608) is 1-[(4S)-4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]oxyazepan-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(4S)-4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]oxyazepan-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(4S)-4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]oxyazepan-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H](Oc2nc(-c3cnn(C)c3)cc3nccn23)CC1.
What is the InChIKey of 1-[(4S)-4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]oxyazepan-1-yl]prop-2-en-1-one?
The InChIKey is CYLBECROJBBDFE-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H22N6O2/c1-3-18(26)24-8-4-5-15(6-9-24)27-19-22-16(14-12-21-23(2)13-14)11-17-20-7-10-25(17)19/h3,7,10-13,15H,1,4-6,8-9H2,2H3/t15-/m0/s1.
What are the key properties of 1-[(4S)-4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]oxyazepan-1-yl]prop-2-en-1-one?
1-[(4S)-4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]oxyazepan-1-yl]prop-2-en-1-one has a molecular weight of 366.43 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]oxyazepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 163301608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).