2-cyclopentyloxy-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid

C21H27F3N6O4 — CID 155839461

IUPAC2-cyclopentyloxy-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(COC1CCCC1)N1Cc2ccnn2CC(CNc2ncccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N6O2.C2HF3O2/c26-18(14-27-17-4-1-2-5-17)24-11-15(10-22-19-20-7-3-8-21-19)12-25-16(13-24)6-9-23-25;3-2(4,5)1(6)7/h3,6-9,15,17H,1-2,4-5,10-14H2,(H,20,21,22);(H,6,7)
InChIKeyPDLMLRWWZIJAEJ-UHFFFAOYSA-N
MW484.48 g/mol
LogP2.34
Rot. Bonds6

About 2-cyclopentyloxy-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid

2-cyclopentyloxy-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155839461) has the molecular formula C21H27F3N6O4 and a molecular weight of 484.48 g/mol. Its IUPAC name is 2-cyclopentyloxy-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-cyclopentyloxy-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155839461
Molecular FormulaC21H27F3N6O4
Molecular Weight484.48 g/mol
Exact Mass484.20
IUPAC Name2-cyclopentyloxy-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(COC1CCCC1)N1Cc2ccnn2CC(CNc2ncccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N6O2.C2HF3O2/c26-18(14-27-17-4-1-2-5-17)24-11-15(10-22-19-20-7-3-8-21-19)12-25-16(13-24)6-9-23-25;3-2(4,5)1(6)7/h3,6-9,15,17H,1-2,4-5,10-14H2,(H,20,21,22);(H,6,7)
InChIKeyPDLMLRWWZIJAEJ-UHFFFAOYSA-N
XLogP2.34
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-cyclopentyloxy-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

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
2-[[5-(5-fluoropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]-N,N-dimethylacetamide
CID 134076165
2-[[(7S)-5-(5-fluoropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 124785827
2-[[(7R)-5-(5-fluoropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 124785828
2-[[5-(5-fluoropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]-N,N-dimethylacetamide
CID 133141723
2-[[5-(5-Fluoropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 133142807
5-(5-fluoropyrimidin-2-yl)-N-(2-methoxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide
CID 134078720
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
2-Cyclopropyl-1-[7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155839511
N-[[5-(oxan-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155839595

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyloxy-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-cyclopentyloxy-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155839461) is 2-cyclopentyloxy-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-cyclopentyloxy-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-cyclopentyloxy-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid is O=C(COC1CCCC1)N1Cc2ccnn2CC(CNc2ncccn2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-cyclopentyloxy-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is PDLMLRWWZIJAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O2.C2HF3O2/c26-18(14-27-17-4-1-2-5-17)24-11-15(10-22-19-20-7-3-8-21-19)12-25-16(13-24)6-9-23-25;3-2(4,5)1(6)7/h3,6-9,15,17H,1-2,4-5,10-14H2,(H,20,21,22);(H,6,7).
What are the key properties of 2-cyclopentyloxy-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid?
2-cyclopentyloxy-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 484.48 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyloxy-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).