(3R,6S)-1-acetyl-6-amino-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)azepane-3-carboxamide

C16H22N6O2 — CID 165418285

IUPAC(3R,6S)-1-acetyl-6-amino-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)azepane-3-carboxamide
SMILESCC(=O)N1C[C@@H](N)CC[C@@H](C(=O)NCc2cn3cccnc3n2)C1
InChIInChI=1S/C16H22N6O2/c1-11(23)22-8-12(3-4-13(17)9-22)15(24)19-7-14-10-21-6-2-5-18-16(21)20-14/h2,5-6,10,12-13H,3-4,7-9,17H2,1H3,(H,19,24)/t12-,13+/m1/s1
InChIKeyGQINCURWTUAWHM-OLZOCXBDSA-N
MW330.39 g/mol
LogP-0.07
Rot. Bonds3

About (3R,6S)-1-acetyl-6-amino-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)azepane-3-carboxamide

(3R,6S)-1-acetyl-6-amino-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)azepane-3-carboxamide (PubChem CID 165418285) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is (3R,6S)-1-acetyl-6-amino-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)azepane-3-carboxamide.

Molecular Properties

Compound Name(3R,6S)-1-acetyl-6-amino-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)azepane-3-carboxamide
PubChem CID165418285
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name(3R,6S)-1-acetyl-6-amino-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)azepane-3-carboxamide
SMILESCC(=O)N1C[C@@H](N)CC[C@@H](C(=O)NCc2cn3cccnc3n2)C1
InChIInChI=1S/C16H22N6O2/c1-11(23)22-8-12(3-4-13(17)9-22)15(24)19-7-14-10-21-6-2-5-18-16(21)20-14/h2,5-6,10,12-13H,3-4,7-9,17H2,1H3,(H,19,24)/t12-,13+/m1/s1
InChIKeyGQINCURWTUAWHM-OLZOCXBDSA-N
XLogP-0.07
TPSA105.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,6S)-1-acetyl-6-amino-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)azepane-3-carboxamide
CID 165417779
N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 72914762
(3R)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 97110056
N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 72903376
(3R,6S)-1-acetyl-6-amino-N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]azepane-3-carboxamide;hydrochloride
CID 166600310
(3R,6S)-1-acetyl-6-amino-N-[(3-phenylmethoxyphenyl)methyl]azepane-3-carboxamide;hydrochloride
CID 166598822
methyl 4-(imidazo[1,2-a]pyrimidin-2-ylmethoxy)cyclohexane-1-carboxylate
CID 114450664
acetic acid;N-[(1R,2R,5S)-2-hydroxy-5-(1,3-thiazol-4-ylmethylcarbamoyl)cyclohexyl]imidazo[1,2-a]pyrimidine-2-carboxamide
CID 163341511
(3R,6S)-1-acetyl-6-amino-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]azepane-3-carboxamide;hydrochloride
CID 166599061
1-acetyl-N-[(3-methyl-2-pyridinyl)methyl]azetidine-3-carboxamide
CID 73440375
methyl 1-(imidazo[1,2-a]pyrimidin-2-ylmethyl)piperidine-3-carboxylate
CID 78920324
[1-(imidazo[1,2-a]pyrimidin-2-ylmethyl)piperidin-4-yl]methanol
CID 60966758

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-1-acetyl-6-amino-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)azepane-3-carboxamide?
The IUPAC name of (3R,6S)-1-acetyl-6-amino-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)azepane-3-carboxamide (CID 165418285) is (3R,6S)-1-acetyl-6-amino-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)azepane-3-carboxamide.
What is the SMILES notation for (3R,6S)-1-acetyl-6-amino-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)azepane-3-carboxamide?
The canonical SMILES for (3R,6S)-1-acetyl-6-amino-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)azepane-3-carboxamide is CC(=O)N1C[C@@H](N)CC[C@@H](C(=O)NCc2cn3cccnc3n2)C1.
What is the InChIKey of (3R,6S)-1-acetyl-6-amino-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)azepane-3-carboxamide?
The InChIKey is GQINCURWTUAWHM-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H22N6O2/c1-11(23)22-8-12(3-4-13(17)9-22)15(24)19-7-14-10-21-6-2-5-18-16(21)20-14/h2,5-6,10,12-13H,3-4,7-9,17H2,1H3,(H,19,24)/t12-,13+/m1/s1.
What are the key properties of (3R,6S)-1-acetyl-6-amino-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)azepane-3-carboxamide?
(3R,6S)-1-acetyl-6-amino-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)azepane-3-carboxamide has a molecular weight of 330.39 g/mol, XLogP of -0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-1-acetyl-6-amino-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)azepane-3-carboxamide is sourced from PubChem (CID 165418285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).