N-cyclobutyl-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;bis(2,2,2-trifluoroacetic acid)

C21H26F6N6O4 — CID 171696661

IUPACN-cyclobutyl-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CCc3ncnc(NC4CCC4)c3CC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6.2C2HF3O2/c1-22-10-13(9-20-22)11-23-7-5-15-16(6-8-23)18-12-19-17(15)21-14-3-2-4-14;2*3-2(4,5)1(6)7/h9-10,12,14H,2-8,11H2,1H3,(H,18,19,21);2*(H,6,7)
InChIKeyHLFHEMGLUSTVAX-UHFFFAOYSA-N
MW540.47 g/mol
LogP3.04
Rot. Bonds4

About N-cyclobutyl-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;bis(2,2,2-trifluoroacetic acid)

N-cyclobutyl-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171696661) has the molecular formula C21H26F6N6O4 and a molecular weight of 540.47 g/mol. Its IUPAC name is N-cyclobutyl-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-cyclobutyl-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID171696661
Molecular FormulaC21H26F6N6O4
Molecular Weight540.47 g/mol
Exact Mass540.19
IUPAC NameN-cyclobutyl-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CCc3ncnc(NC4CCC4)c3CC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6.2C2HF3O2/c1-22-10-13(9-20-22)11-23-7-5-15-16(6-8-23)18-12-19-17(15)21-14-3-2-4-14;2*3-2(4,5)1(6)7/h9-10,12,14H,2-8,11H2,1H3,(H,18,19,21);2*(H,6,7)
InChIKeyHLFHEMGLUSTVAX-UHFFFAOYSA-N
XLogP3.04
TPSA133.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.47
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-cyclobutyl-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

N-cyclobutyl-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 118746206
7-(cyclopropylmethyl)-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid
CID 155855098
[6-[(1-methylpyrazol-4-yl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155853075
4-(1-methylpyrazol-4-yl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 155855248
4-pyrrolidin-1-yl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)
CID 155850054
(3aS,6aS)-3a-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;2,2,2-trifluoroacetic acid
CID 127023690
9-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155847570
(3R)-1-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-phenylbutan-1-one
CID 95896138
N,N-dimethyl-8-[(1-methylpyrazol-4-yl)methyl]-8-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid
CID 118743153
6-benzyl-3-chloro-N-cyclopropyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid
CID 131734003
1-methyl-N-(1-methylpyrazol-4-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 155225318
N-[[2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[3.4]octan-7-yl]methyl]cyclobutanecarboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155848993

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-cyclobutyl-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;bis(2,2,2-trifluoroacetic acid) (CID 171696661) is N-cyclobutyl-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-cyclobutyl-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-cyclobutyl-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;bis(2,2,2-trifluoroacetic acid) is Cn1cc(CN2CCc3ncnc(NC4CCC4)c3CC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-cyclobutyl-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HLFHEMGLUSTVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6.2C2HF3O2/c1-22-10-13(9-20-22)11-23-7-5-15-16(6-8-23)18-12-19-17(15)21-14-3-2-4-14;2*3-2(4,5)1(6)7/h9-10,12,14H,2-8,11H2,1H3,(H,18,19,21);2*(H,6,7).
What are the key properties of N-cyclobutyl-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;bis(2,2,2-trifluoroacetic acid)?
N-cyclobutyl-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 540.47 g/mol, XLogP of 3.04, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171696661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).