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

C19H23F3N8O2 — CID 155835534

IUPACN-[[8-[(1-methylimidazol-2-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1CCCn2cnc(CNc3ncccn3)c2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N8.C2HF3O2/c1-23-9-6-18-16(23)12-24-7-3-8-25-13-22-14(15(25)11-24)10-21-17-19-4-2-5-20-17;3-2(4,5)1(6)7/h2,4-6,9,13H,3,7-8,10-12H2,1H3,(H,19,20,21);(H,6,7)
InChIKeyFVWSHBCOYXPSBV-UHFFFAOYSA-N
MW452.44 g/mol
LogP2.06
Rot. Bonds5

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

N-[[8-[(1-methylimidazol-2-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 155835534) has the molecular formula C19H23F3N8O2 and a molecular weight of 452.44 g/mol. Its IUPAC name is N-[[8-[(1-methylimidazol-2-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[8-[(1-methylimidazol-2-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID155835534
Molecular FormulaC19H23F3N8O2
Molecular Weight452.44 g/mol
Exact Mass452.19
IUPAC NameN-[[8-[(1-methylimidazol-2-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1CCCn2cnc(CNc3ncccn3)c2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N8.C2HF3O2/c1-23-9-6-18-16(23)12-24-7-3-8-25-13-22-14(15(25)11-24)10-21-17-19-4-2-5-20-17;3-2(4,5)1(6)7/h2,4-6,9,13H,3,7-8,10-12H2,1H3,(H,19,20,21);(H,6,7)
InChIKeyFVWSHBCOYXPSBV-UHFFFAOYSA-N
XLogP2.06
TPSA113.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[[8-[(1-methylimidazol-2-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[8-[(1-methylimidazol-2-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[8-[(1-methylimidazol-2-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 155835534) is N-[[8-[(1-methylimidazol-2-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[8-[(1-methylimidazol-2-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[8-[(1-methylimidazol-2-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is Cn1ccnc1CN1CCCn2cnc(CNc3ncccn3)c2C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[8-[(1-methylimidazol-2-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is FVWSHBCOYXPSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N8.C2HF3O2/c1-23-9-6-18-16(23)12-24-7-3-8-25-13-22-14(15(25)11-24)10-21-17-19-4-2-5-20-17;3-2(4,5)1(6)7/h2,4-6,9,13H,3,7-8,10-12H2,1H3,(H,19,20,21);(H,6,7).
What are the key properties of N-[[8-[(1-methylimidazol-2-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
N-[[8-[(1-methylimidazol-2-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 452.44 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[8-[(1-methylimidazol-2-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).