[4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(3-fluorocyclobutyl)methanone;2,2,2-trifluoroacetic acid

C17H22F4N4O3 — CID 155867262

IUPAC[4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(3-fluorocyclobutyl)methanone;2,2,2-trifluoroacetic acid
SMILESCN(C)c1ncnc2c1CCN(C(=O)C1CC(F)C1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21FN4O.C2HF3O2/c1-19(2)14-12-3-5-20(6-4-13(12)17-9-18-14)15(21)10-7-11(16)8-10;3-2(4,5)1(6)7/h9-11H,3-8H2,1-2H3;(H,6,7)
InChIKeyNSQZENXEIARWQT-UHFFFAOYSA-N
MW406.38 g/mol
LogP1.85
Rot. Bonds2

About [4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(3-fluorocyclobutyl)methanone;2,2,2-trifluoroacetic acid

[4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(3-fluorocyclobutyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155867262) has the molecular formula C17H22F4N4O3 and a molecular weight of 406.38 g/mol. Its IUPAC name is [4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(3-fluorocyclobutyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(3-fluorocyclobutyl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155867262
Molecular FormulaC17H22F4N4O3
Molecular Weight406.38 g/mol
Exact Mass406.16
IUPAC Name[4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(3-fluorocyclobutyl)methanone;2,2,2-trifluoroacetic acid
SMILESCN(C)c1ncnc2c1CCN(C(=O)C1CC(F)C1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21FN4O.C2HF3O2/c1-19(2)14-12-3-5-20(6-4-13(12)17-9-18-14)15(21)10-7-11(16)8-10;3-2(4,5)1(6)7/h9-11H,3-8H2,1-2H3;(H,6,7)
InChIKeyNSQZENXEIARWQT-UHFFFAOYSA-N
XLogP1.85
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(3-fluorocyclobutyl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 118744150
[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155850173
N-ethyl-N-methyl-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid
CID 155857079
2-(dimethylamino)-1-(4-pyrimidin-5-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid
CID 118742823
(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 118743589
(4-methylcyclohexyl)-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
CID 131684277
7-(cyclopropylmethyl)-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid
CID 155855098
N,N-dimethyl-7-methylsulfonyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155869459
1-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone
CID 125154757
N,N-dimethyl-7-(oxolan-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 134073579
(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155849307
(3-hydroxycyclobutyl)-[3-(2-methylphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]methanone;2,2,2-trifluoroacetic acid
CID 155867022

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(3-fluorocyclobutyl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(3-fluorocyclobutyl)methanone;2,2,2-trifluoroacetic acid (CID 155867262) is [4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(3-fluorocyclobutyl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(3-fluorocyclobutyl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(3-fluorocyclobutyl)methanone;2,2,2-trifluoroacetic acid is CN(C)c1ncnc2c1CCN(C(=O)C1CC(F)C1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of [4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(3-fluorocyclobutyl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is NSQZENXEIARWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN4O.C2HF3O2/c1-19(2)14-12-3-5-20(6-4-13(12)17-9-18-14)15(21)10-7-11(16)8-10;3-2(4,5)1(6)7/h9-11H,3-8H2,1-2H3;(H,6,7).
What are the key properties of [4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(3-fluorocyclobutyl)methanone;2,2,2-trifluoroacetic acid?
[4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(3-fluorocyclobutyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 406.38 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(3-fluorocyclobutyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155867262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).