N-cyclopropyl-4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid

C19H20F3N5O3 — CID 118744149

IUPACN-cyclopropyl-4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CC1)N1CCc2ncnc(-c3ccncc3)c2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19N5O.C2HF3O2/c23-17(21-13-1-2-13)22-9-5-14-15(6-10-22)19-11-20-16(14)12-3-7-18-8-4-12;3-2(4,5)1(6)7/h3-4,7-8,11,13H,1-2,5-6,9-10H2,(H,21,23);(H,6,7)
InChIKeyHJFRYYPTISVLCU-UHFFFAOYSA-N
MW423.40 g/mol
LogP2.44
Rot. Bonds2

About N-cyclopropyl-4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid

N-cyclopropyl-4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118744149) has the molecular formula C19H20F3N5O3 and a molecular weight of 423.40 g/mol. Its IUPAC name is N-cyclopropyl-4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-cyclopropyl-4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118744149
Molecular FormulaC19H20F3N5O3
Molecular Weight423.40 g/mol
Exact Mass423.15
IUPAC NameN-cyclopropyl-4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CC1)N1CCc2ncnc(-c3ccncc3)c2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19N5O.C2HF3O2/c23-17(21-13-1-2-13)22-9-5-14-15(6-10-22)19-11-20-16(14)12-3-7-18-8-4-12;3-2(4,5)1(6)7/h3-4,7-8,11,13H,1-2,5-6,9-10H2,(H,21,23);(H,6,7)
InChIKeyHJFRYYPTISVLCU-UHFFFAOYSA-N
XLogP2.44
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-cyclopropyl-4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid (CID 118744149) is N-cyclopropyl-4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-cyclopropyl-4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-cyclopropyl-4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid is O=C(NC1CC1)N1CCc2ncnc(-c3ccncc3)c2CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-cyclopropyl-4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HJFRYYPTISVLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O.C2HF3O2/c23-17(21-13-1-2-13)22-9-5-14-15(6-10-22)19-11-20-16(14)12-3-7-18-8-4-12;3-2(4,5)1(6)7/h3-4,7-8,11,13H,1-2,5-6,9-10H2,(H,21,23);(H,6,7).
What are the key properties of N-cyclopropyl-4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid?
N-cyclopropyl-4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 423.40 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).