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

C20H22F3N5O3 — CID 118742916

IUPAC4-cyclopropyl-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1cccnc1)N1CCc2ncnc(C3CC3)c2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N5O.C2HF3O2/c24-18(20-11-13-2-1-7-19-10-13)23-8-5-15-16(6-9-23)21-12-22-17(15)14-3-4-14;3-2(4,5)1(6)7/h1-2,7,10,12,14H,3-6,8-9,11H2,(H,20,24);(H,6,7)
InChIKeyVPAUJORGZRHQNM-UHFFFAOYSA-N
MW437.42 g/mol
LogP2.69
Rot. Bonds3

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

4-cyclopropyl-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118742916) has the molecular formula C20H22F3N5O3 and a molecular weight of 437.42 g/mol. Its IUPAC name is 4-cyclopropyl-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-cyclopropyl-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118742916
Molecular FormulaC20H22F3N5O3
Molecular Weight437.42 g/mol
Exact Mass437.17
IUPAC Name4-cyclopropyl-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1cccnc1)N1CCc2ncnc(C3CC3)c2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N5O.C2HF3O2/c24-18(20-11-13-2-1-7-19-10-13)23-8-5-15-16(6-9-23)21-12-22-17(15)14-3-4-14;3-2(4,5)1(6)7/h1-2,7,10,12,14H,3-6,8-9,11H2,(H,20,24);(H,6,7)
InChIKeyVPAUJORGZRHQNM-UHFFFAOYSA-N
XLogP2.69
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-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-cyclopropyl-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid (CID 118742916) is 4-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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(C3CC3)c2CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-cyclopropyl-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is VPAUJORGZRHQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O.C2HF3O2/c24-18(20-11-13-2-1-7-19-10-13)23-8-5-15-16(6-9-23)21-12-22-17(15)14-3-4-14;3-2(4,5)1(6)7/h1-2,7,10,12,14H,3-6,8-9,11H2,(H,20,24);(H,6,7).
What are the key properties of 4-cyclopropyl-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid?
4-cyclopropyl-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 437.42 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-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 118742916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).