N-[2-(5-cyclobutyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

C21H26F6N6O4 — CID 155839905

IUPACN-[2-(5-cyclobutyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(NCCC2CN(C3CCC3)Cc3ccnn3C2)nc1
InChIInChI=1S/C17H24N6.2C2HF3O2/c1-3-15(4-1)22-11-14(12-23-16(13-22)6-10-21-23)5-9-20-17-18-7-2-8-19-17;2*3-2(4,5)1(6)7/h2,6-8,10,14-15H,1,3-5,9,11-13H2,(H,18,19,20);2*(H,6,7)
InChIKeyRIXFWMBWHZPRGT-UHFFFAOYSA-N
MW540.47 g/mol
LogP3.43
Rot. Bonds5

About N-[2-(5-cyclobutyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

N-[2-(5-cyclobutyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155839905) has the molecular formula C21H26F6N6O4 and a molecular weight of 540.47 g/mol. Its IUPAC name is N-[2-(5-cyclobutyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[2-(5-cyclobutyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155839905
Molecular FormulaC21H26F6N6O4
Molecular Weight540.47 g/mol
Exact Mass540.19
IUPAC NameN-[2-(5-cyclobutyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(NCCC2CN(C3CCC3)Cc3ccnn3C2)nc1
InChIInChI=1S/C17H24N6.2C2HF3O2/c1-3-15(4-1)22-11-14(12-23-16(13-22)6-10-21-23)5-9-20-17-18-7-2-8-19-17;2*3-2(4,5)1(6)7/h2,6-8,10,14-15H,1,3-5,9,11-13H2,(H,18,19,20);2*(H,6,7)
InChIKeyRIXFWMBWHZPRGT-UHFFFAOYSA-N
XLogP3.43
TPSA133.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.47
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[2-(5-cyclobutyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

N-[[5-(cyclopropylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 118744510
N-(cyclopropylmethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 118745998
N-[2-(dimethylamino)ethyl]-5-(5-fluoropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide
CID 134076131
N-(1-ethylpyrazol-4-yl)-4-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 146121168
N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 154885187
1-[(1-Methyl-3-propan-2-ylpyrazol-5-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
CID 154889053
2-[4-[3-(5-Methylpyrazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 154889636
N-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 155825807
N-[2-(5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155826063
N-[2-(5-cyclopentyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155826358
N-[[5-(oxan-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155832527
3-Methylsulfonyl-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one;2,2,2-trifluoroacetic acid
CID 155834220

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-cyclobutyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[2-(5-cyclobutyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 155839905) is N-[2-(5-cyclobutyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[2-(5-cyclobutyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[2-(5-cyclobutyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(NCCC2CN(C3CCC3)Cc3ccnn3C2)nc1.
What is the InChIKey of N-[2-(5-cyclobutyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RIXFWMBWHZPRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6.2C2HF3O2/c1-3-15(4-1)22-11-14(12-23-16(13-22)6-10-21-23)5-9-20-17-18-7-2-8-19-17;2*3-2(4,5)1(6)7/h2,6-8,10,14-15H,1,3-5,9,11-13H2,(H,18,19,20);2*(H,6,7).
What are the key properties of N-[2-(5-cyclobutyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
N-[2-(5-cyclobutyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 540.47 g/mol, XLogP of 3.43, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-cyclobutyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155839905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).