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)

C22H28F6N6O5 — CID 155832527

IUPACN-[[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)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(NCC2CN(CC3CCOCC3)Cc3ccnn3C2)nc1
InChIInChI=1S/C18H26N6O.2C2HF3O2/c1-5-19-18(20-6-1)21-10-16-12-23(11-15-3-8-25-9-4-15)14-17-2-7-22-24(17)13-16;2*3-2(4,5)1(6)7/h1-2,5-7,15-16H,3-4,8-14H2,(H,19,20,21);2*(H,6,7)
InChIKeyJLGGLZWBMJEWSF-UHFFFAOYSA-N
MW570.49 g/mol
LogP2.91
Rot. Bonds5

About 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)

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) (PubChem CID 155832527) has the molecular formula C22H28F6N6O5 and a molecular weight of 570.49 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound NameN-[[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)
PubChem CID155832527
Molecular FormulaC22H28F6N6O5
Molecular Weight570.49 g/mol
Exact Mass570.20
IUPAC NameN-[[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)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(NCC2CN(CC3CCOCC3)Cc3ccnn3C2)nc1
InChIInChI=1S/C18H26N6O.2C2HF3O2/c1-5-19-18(20-6-1)21-10-16-12-23(11-15-3-8-25-9-4-15)14-17-2-7-22-24(17)13-16;2*3-2(4,5)1(6)7/h1-2,5-7,15-16H,3-4,8-14H2,(H,19,20,21);2*(H,6,7)
InChIKeyJLGGLZWBMJEWSF-UHFFFAOYSA-N
XLogP2.91
TPSA142.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.49
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(NCC2CN(CC3CCOCC3)Cc3ccnn3C2)nc1.
What is the InChIKey of 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)?
The InChIKey is JLGGLZWBMJEWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O.2C2HF3O2/c1-5-19-18(20-6-1)21-10-16-12-23(11-15-3-8-25-9-4-15)14-17-2-7-22-24(17)13-16;2*3-2(4,5)1(6)7/h1-2,5-7,15-16H,3-4,8-14H2,(H,19,20,21);2*(H,6,7).
What are the key properties of 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)?
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) has a molecular weight of 570.49 g/mol, XLogP of 2.91, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 155832527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).