3-[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one

C22H21N9O — CID 175738513

IUPAC3-[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
SMILESCN(C)CCn1cc(-c2nc3c4ccccc4nc(Nc4ccccnc4=O)n3n2)cn1
InChIInChI=1S/C22H21N9O/c1-29(2)11-12-30-14-15(13-24-30)19-27-20-16-7-3-4-8-17(16)25-22(31(20)28-19)26-18-9-5-6-10-23-21(18)32/h3-10,13-14H,11-12H2,1-2H3,(H,23,25,26,32)
InChIKeyINBRAIXEOOSRLH-UHFFFAOYSA-N
MW427.47 g/mol
LogP2.20
Rot. Bonds6

About 3-[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one

3-[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one (PubChem CID 175738513) has the molecular formula C22H21N9O and a molecular weight of 427.47 g/mol. Its IUPAC name is 3-[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one.

Molecular Properties

Compound Name3-[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
PubChem CID175738513
Molecular FormulaC22H21N9O
Molecular Weight427.47 g/mol
Exact Mass427.19
IUPAC Name3-[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
SMILESCN(C)CCn1cc(-c2nc3c4ccccc4nc(Nc4ccccnc4=O)n3n2)cn1
InChIInChI=1S/C22H21N9O/c1-29(2)11-12-30-14-15(13-24-30)19-27-20-16-7-3-4-8-17(16)25-22(31(20)28-19)26-18-9-5-6-10-23-21(18)32/h3-10,13-14H,11-12H2,1-2H3,(H,23,25,26,32)
InChIKeyINBRAIXEOOSRLH-UHFFFAOYSA-N
XLogP2.20
TPSA106.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

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CID 132271862
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CID 57377630
N-[1-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]acetamide
CID 57384039
1-[(3R)-3-[4-amino-3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 165368930
4-(azetidine-1-carbonyl)-1-methyl-N-(6-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-pyrazole-5-carboxamide
CID 57377305
1,3-Dimethyl-7-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-4,6-dihydro-1H-pyrazolo[3,4-b][1,4]diazepin-5-one
CID 10068655
Imidazo[1,2-a]pyrazin-8(5H)-one, 7-[(3,4-difluorophenyl)methyl]-6,7-dihydro-2-[5-methyl-2-[(1-methyl-1H-pyrazol-5-yl)amino]-4-pyrimidinyl]-
CID 129116809
(6S)-7-[(3,4-difluorophenyl)methyl]-6-methyl-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one
CID 129136448
N-(3-((6-((1-(2-Methoxyethyl)-1H-pyrazol-4-yl)amino)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl)phenyl)acrylamide
CID 146478990
1,5-Dimethyl-2-phenyl-4-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]pyrazol-3-one
CID 1315303
N-[5-({3-Cyano-7-[(1-Methyl-1h-Imidazol-4-Yl)amino]pyrazolo[1,5-A]pyrimidin-5-Yl}amino)-2-Methylphenyl]acetamide
CID 72164045
1-[(3R)-3-[4-amino-3-(1-methylindol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 137348469

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
The IUPAC name of 3-[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one (CID 175738513) is 3-[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one.
What is the SMILES notation for 3-[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
The canonical SMILES for 3-[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one is CN(C)CCn1cc(-c2nc3c4ccccc4nc(Nc4ccccnc4=O)n3n2)cn1.
What is the InChIKey of 3-[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
The InChIKey is INBRAIXEOOSRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N9O/c1-29(2)11-12-30-14-15(13-24-30)19-27-20-16-7-3-4-8-17(16)25-22(31(20)28-19)26-18-9-5-6-10-23-21(18)32/h3-10,13-14H,11-12H2,1-2H3,(H,23,25,26,32).
What are the key properties of 3-[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
3-[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one has a molecular weight of 427.47 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one is sourced from PubChem (CID 175738513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).