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)

C22H28F6N6O4 — CID 155826358

IUPACN-[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)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(NCCC2CN(C3CCCC3)Cc3ccnn3C2)nc1
InChIInChI=1S/C18H26N6.2C2HF3O2/c1-2-5-16(4-1)23-12-15(13-24-17(14-23)7-11-22-24)6-10-21-18-19-8-3-9-20-18;2*3-2(4,5)1(6)7/h3,7-9,11,15-16H,1-2,4-6,10,12-14H2,(H,19,20,21);2*(H,6,7)
InChIKeyUJRLLHINXZLLKD-UHFFFAOYSA-N
MW554.49 g/mol
LogP3.82
Rot. Bonds5

About 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)

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) (PubChem CID 155826358) has the molecular formula C22H28F6N6O4 and a molecular weight of 554.49 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound NameN-[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)
PubChem CID155826358
Molecular FormulaC22H28F6N6O4
Molecular Weight554.49 g/mol
Exact Mass554.21
IUPAC NameN-[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)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(NCCC2CN(C3CCCC3)Cc3ccnn3C2)nc1
InChIInChI=1S/C18H26N6.2C2HF3O2/c1-2-5-16(4-1)23-12-15(13-24-17(14-23)7-11-22-24)6-10-21-18-19-8-3-9-20-18;2*3-2(4,5)1(6)7/h3,7-9,11,15-16H,1-2,4-6,10,12-14H2,(H,19,20,21);2*(H,6,7)
InChIKeyUJRLLHINXZLLKD-UHFFFAOYSA-N
XLogP3.82
TPSA133.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.49
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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) 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-[(6-methyl-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl)methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)
CID 118747006
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-[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
N-[[5-(piperidin-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 154903541
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
Cyclohexen-1-yl-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid
CID 155827475
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
1-[(1-Methylpyrazol-3-yl)methyl]-7-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155835649

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(NCCC2CN(C3CCCC3)Cc3ccnn3C2)nc1.
What is the InChIKey of 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)?
The InChIKey is UJRLLHINXZLLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6.2C2HF3O2/c1-2-5-16(4-1)23-12-15(13-24-17(14-23)7-11-22-24)6-10-21-18-19-8-3-9-20-18;2*3-2(4,5)1(6)7/h3,7-9,11,15-16H,1-2,4-6,10,12-14H2,(H,19,20,21);2*(H,6,7).
What are the key properties of 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)?
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) has a molecular weight of 554.49 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 155826358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).