3-(azepan-4-yl)-5-chloro-2-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinazolin-4-one

C21H23ClN8O — CID 118572185

IUPAC3-(azepan-4-yl)-5-chloro-2-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinazolin-4-one
SMILESC[C@H](Nc1ncnn2ccnc12)c1nc2cccc(Cl)c2c(=O)n1C1CCCNCC1
InChIInChI=1S/C21H23ClN8O/c1-13(27-18-20-24-10-11-29(20)26-12-25-18)19-28-16-6-2-5-15(22)17(16)21(31)30(19)14-4-3-8-23-9-7-14/h2,5-6,10-14,23H,3-4,7-9H2,1H3,(H,25,26,27)/t13-,14?/m0/s1
InChIKeyGXTWBXYDQXDXAL-LSLKUGRBSA-N
MW438.92 g/mol
LogP2.98
Rot. Bonds4

About 3-(azepan-4-yl)-5-chloro-2-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinazolin-4-one

3-(azepan-4-yl)-5-chloro-2-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinazolin-4-one (PubChem CID 118572185) has the molecular formula C21H23ClN8O and a molecular weight of 438.92 g/mol. Its IUPAC name is 3-(azepan-4-yl)-5-chloro-2-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(azepan-4-yl)-5-chloro-2-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinazolin-4-one
PubChem CID118572185
Molecular FormulaC21H23ClN8O
Molecular Weight438.92 g/mol
Exact Mass438.17
IUPAC Name3-(azepan-4-yl)-5-chloro-2-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinazolin-4-one
SMILESC[C@H](Nc1ncnn2ccnc12)c1nc2cccc(Cl)c2c(=O)n1C1CCCNCC1
InChIInChI=1S/C21H23ClN8O/c1-13(27-18-20-24-10-11-29(20)26-12-25-18)19-28-16-6-2-5-15(22)17(16)21(31)30(19)14-4-3-8-23-9-7-14/h2,5-6,10-14,23H,3-4,7-9H2,1H3,(H,25,26,27)/t13-,14?/m0/s1
InChIKeyGXTWBXYDQXDXAL-LSLKUGRBSA-N
XLogP2.98
TPSA102.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

5-chloro-2-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]-3-(1H-pyrrol-2-yl)quinazolin-4-one
CID 118576255
4-amino-6-[[(1S)-1-(5-chloro-4-oxo-3-piperidin-4-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 118572597
2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-piperidin-4-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 118572471
2-[(1S)-1-[(6-amino-5-ethynylpyrimidin-4-yl)amino]ethyl]-5-chloro-3-cyclopropylquinazolin-4-one
CID 118522306
2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-[(3R)-piperidin-3-yl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118572470
4-amino-6-[1-[5-chloro-3-(1-methylpiperidin-4-yl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118572588
4-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-3-yl]piperidine-1-carboxylic acid
CID 118572315
5-chloro-3-cyclopentyl-2-(4-methylpentan-2-yl)quinazolin-4-one
CID 123674894
tert-butyl 4-[5-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]piperidine-1-carboxylate
CID 118572536
3-[(4S)-azepan-4-yl]-5-chloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]quinazolin-4-one
CID 118578345
2-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-hydroxycyclobutyl)quinazolin-4-one
CID 175391533
[(1S)-1-[5-chloro-4-oxo-3-(oxolan-3-yl)quinazolin-2-yl]ethyl]carbamic acid
CID 118573836

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-4-yl)-5-chloro-2-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinazolin-4-one?
The IUPAC name of 3-(azepan-4-yl)-5-chloro-2-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinazolin-4-one (CID 118572185) is 3-(azepan-4-yl)-5-chloro-2-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinazolin-4-one.
What is the SMILES notation for 3-(azepan-4-yl)-5-chloro-2-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinazolin-4-one?
The canonical SMILES for 3-(azepan-4-yl)-5-chloro-2-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinazolin-4-one is C[C@H](Nc1ncnn2ccnc12)c1nc2cccc(Cl)c2c(=O)n1C1CCCNCC1.
What is the InChIKey of 3-(azepan-4-yl)-5-chloro-2-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinazolin-4-one?
The InChIKey is GXTWBXYDQXDXAL-LSLKUGRBSA-N. The full InChI is InChI=1S/C21H23ClN8O/c1-13(27-18-20-24-10-11-29(20)26-12-25-18)19-28-16-6-2-5-15(22)17(16)21(31)30(19)14-4-3-8-23-9-7-14/h2,5-6,10-14,23H,3-4,7-9H2,1H3,(H,25,26,27)/t13-,14?/m0/s1.
What are the key properties of 3-(azepan-4-yl)-5-chloro-2-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinazolin-4-one?
3-(azepan-4-yl)-5-chloro-2-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinazolin-4-one has a molecular weight of 438.92 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-4-yl)-5-chloro-2-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinazolin-4-one is sourced from PubChem (CID 118572185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).