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)

C21H26F6N6O5 — CID 155839595

IUPACN-[[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)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(NCC2CN(C3CCOCC3)Cc3ccnn3C2)nc1
InChIInChI=1S/C17H24N6O.2C2HF3O2/c1-5-18-17(19-6-1)20-10-14-11-22(15-3-8-24-9-4-15)13-16-2-7-21-23(16)12-14;2*3-2(4,5)1(6)7/h1-2,5-7,14-15H,3-4,8-13H2,(H,18,19,20);2*(H,6,7)
InChIKeyCDDXVUXXZLKKKX-UHFFFAOYSA-N
MW556.46 g/mol
LogP2.66
Rot. Bonds4

About 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)

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) (PubChem CID 155839595) has the molecular formula C21H26F6N6O5 and a molecular weight of 556.46 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound NameN-[[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)
PubChem CID155839595
Molecular FormulaC21H26F6N6O5
Molecular Weight556.46 g/mol
Exact Mass556.19
IUPAC NameN-[[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)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(NCC2CN(C3CCOCC3)Cc3ccnn3C2)nc1
InChIInChI=1S/C17H24N6O.2C2HF3O2/c1-5-18-17(19-6-1)20-10-14-11-22(15-3-8-24-9-4-15)13-16-2-7-21-23(16)12-14;2*3-2(4,5)1(6)7/h1-2,5-7,14-15H,3-4,8-13H2,(H,18,19,20);2*(H,6,7)
InChIKeyCDDXVUXXZLKKKX-UHFFFAOYSA-N
XLogP2.66
TPSA142.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.46
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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) with MolForge

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Related Compounds

4-(1H-pyrazol-5-ylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 118742925
2-(1H-pyrazol-5-ylmethyl)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 118742928
8-(1H-pyrazol-5-ylmethyl)-4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 118742949
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-(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-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
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-[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
7-(Cyclopropylmethoxymethyl)-5-(5-methylpyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155839950
N-[2-[5-(cyclopentylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155839992

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(NCC2CN(C3CCOCC3)Cc3ccnn3C2)nc1.
What is the InChIKey of 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)?
The InChIKey is CDDXVUXXZLKKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O.2C2HF3O2/c1-5-18-17(19-6-1)20-10-14-11-22(15-3-8-24-9-4-15)13-16-2-7-21-23(16)12-14;2*3-2(4,5)1(6)7/h1-2,5-7,14-15H,3-4,8-13H2,(H,18,19,20);2*(H,6,7).
What are the key properties of 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)?
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) has a molecular weight of 556.46 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 155839595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).