4-(cyclopropylamino)-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid

C20H23F3N6O3 — CID 118744668

IUPAC4-(cyclopropylamino)-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1cccnc1)N1CCc2ncnc(NC3CC3)c2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N6O.C2HF3O2/c25-18(20-11-13-2-1-7-19-10-13)24-8-5-15-16(6-9-24)21-12-22-17(15)23-14-3-4-14;3-2(4,5)1(6)7/h1-2,7,10,12,14H,3-6,8-9,11H2,(H,20,25)(H,21,22,23);(H,6,7)
InChIKeyVEYJJVMCOXMYKX-UHFFFAOYSA-N
MW452.44 g/mol
LogP2.39
Rot. Bonds4

About 4-(cyclopropylamino)-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid

4-(cyclopropylamino)-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118744668) has the molecular formula C20H23F3N6O3 and a molecular weight of 452.44 g/mol. Its IUPAC name is 4-(cyclopropylamino)-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(cyclopropylamino)-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118744668
Molecular FormulaC20H23F3N6O3
Molecular Weight452.44 g/mol
Exact Mass452.18
IUPAC Name4-(cyclopropylamino)-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1cccnc1)N1CCc2ncnc(NC3CC3)c2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N6O.C2HF3O2/c25-18(20-11-13-2-1-7-19-10-13)24-8-5-15-16(6-9-24)21-12-22-17(15)23-14-3-4-14;3-2(4,5)1(6)7/h1-2,7,10,12,14H,3-6,8-9,11H2,(H,20,25)(H,21,22,23);(H,6,7)
InChIKeyVEYJJVMCOXMYKX-UHFFFAOYSA-N
XLogP2.39
TPSA120.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(cyclopropylamino)-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid (CID 118744668) is 4-(cyclopropylamino)-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(cyclopropylamino)-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(cyclopropylamino)-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCc1cccnc1)N1CCc2ncnc(NC3CC3)c2CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(cyclopropylamino)-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is VEYJJVMCOXMYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O.C2HF3O2/c25-18(20-11-13-2-1-7-19-10-13)24-8-5-15-16(6-9-24)21-12-22-17(15)23-14-3-4-14;3-2(4,5)1(6)7/h1-2,7,10,12,14H,3-6,8-9,11H2,(H,20,25)(H,21,22,23);(H,6,7).
What are the key properties of 4-(cyclopropylamino)-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid?
4-(cyclopropylamino)-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 452.44 g/mol, XLogP of 2.39, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).