N-[[8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

C22H23F6N7O4 — CID 118746433

IUPACN-[[8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-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(NCc2ncn3c2CN(Cc2cccnc2)CCC3)nc1
InChIInChI=1S/C18H21N7.2C2HF3O2/c1-4-15(10-19-5-1)12-24-8-3-9-25-14-23-16(17(25)13-24)11-22-18-20-6-2-7-21-18;2*3-2(4,5)1(6)7/h1-2,4-7,10,14H,3,8-9,11-13H2,(H,20,21,22);2*(H,6,7)
InChIKeyIIWPOFKBGLDHMM-UHFFFAOYSA-N
MW563.46 g/mol
LogP3.35
Rot. Bonds5

About N-[[8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

N-[[8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746433) has the molecular formula C22H23F6N7O4 and a molecular weight of 563.46 g/mol. Its IUPAC name is N-[[8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[[8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746433
Molecular FormulaC22H23F6N7O4
Molecular Weight563.46 g/mol
Exact Mass563.17
IUPAC NameN-[[8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-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(NCc2ncn3c2CN(Cc2cccnc2)CCC3)nc1
InChIInChI=1S/C18H21N7.2C2HF3O2/c1-4-15(10-19-5-1)12-24-8-3-9-25-14-23-16(17(25)13-24)11-22-18-20-6-2-7-21-18;2*3-2(4,5)1(6)7/h1-2,4-7,10,14H,3,8-9,11-13H2,(H,20,21,22);2*(H,6,7)
InChIKeyIIWPOFKBGLDHMM-UHFFFAOYSA-N
XLogP3.35
TPSA146.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.46
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[[8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-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-[[8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[[8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 118746433) is N-[[8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[[8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[[8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-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(NCc2ncn3c2CN(Cc2cccnc2)CCC3)nc1.
What is the InChIKey of N-[[8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IIWPOFKBGLDHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7.2C2HF3O2/c1-4-15(10-19-5-1)12-24-8-3-9-25-14-23-16(17(25)13-24)11-22-18-20-6-2-7-21-18;2*3-2(4,5)1(6)7/h1-2,4-7,10,14H,3,8-9,11-13H2,(H,20,21,22);2*(H,6,7).
What are the key properties of N-[[8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
N-[[8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 563.46 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).