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

C18H19F3N4O4S — CID 118742738

IUPAC7-cyclopropylsulfonyl-4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CCc2ncnc(-c3ccncc3)c2CC1
InChIInChI=1S/C16H18N4O2S.C2HF3O2/c21-23(22,13-1-2-13)20-9-5-14-15(6-10-20)18-11-19-16(14)12-3-7-17-8-4-12;3-2(4,5)1(6)7/h3-4,7-8,11,13H,1-2,5-6,9-10H2;(H,6,7)
InChIKeyODKWEUWZKAVWNQ-UHFFFAOYSA-N
MW444.44 g/mol
LogP2.06
Rot. Bonds3

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

7-cyclopropylsulfonyl-4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid (PubChem CID 118742738) has the molecular formula C18H19F3N4O4S and a molecular weight of 444.44 g/mol. Its IUPAC name is 7-cyclopropylsulfonyl-4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-cyclopropylsulfonyl-4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
PubChem CID118742738
Molecular FormulaC18H19F3N4O4S
Molecular Weight444.44 g/mol
Exact Mass444.11
IUPAC Name7-cyclopropylsulfonyl-4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CCc2ncnc(-c3ccncc3)c2CC1
InChIInChI=1S/C16H18N4O2S.C2HF3O2/c21-23(22,13-1-2-13)20-9-5-14-15(6-10-20)18-11-19-16(14)12-3-7-17-8-4-12;3-2(4,5)1(6)7/h3-4,7-8,11,13H,1-2,5-6,9-10H2;(H,6,7)
InChIKeyODKWEUWZKAVWNQ-UHFFFAOYSA-N
XLogP2.06
TPSA113.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-cyclopropylsulfonyl-4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

7-Cyclopropylsulfonyl-4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97516233
7-Cyclopropylsulfonyl-4-(4-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97516266
4-Cyclopropyl-7-(6-methyl-2-pyridinyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 118742646
4-Methyl-7-pyridin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 118742647
4-cyclopropyl-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 118742916
4-Cyclopropyl-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 118743730
N-cyclopropyl-4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 118744149
4-Methyl-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 118744215
N-propan-2-yl-4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 118744466
7-(benzenesulfonyl)-N-ethyl-N-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid
CID 118744640
4-(cyclopropylamino)-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 118744668
7-(Pyridin-2-ylmethyl)-4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 118745382

Frequently Asked Questions

What is the IUPAC name of 7-cyclopropylsulfonyl-4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-cyclopropylsulfonyl-4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid (CID 118742738) is 7-cyclopropylsulfonyl-4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-cyclopropylsulfonyl-4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-cyclopropylsulfonyl-4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CCc2ncnc(-c3ccncc3)c2CC1.
What is the InChIKey of 7-cyclopropylsulfonyl-4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The InChIKey is ODKWEUWZKAVWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S.C2HF3O2/c21-23(22,13-1-2-13)20-9-5-14-15(6-10-20)18-11-19-16(14)12-3-7-17-8-4-12;3-2(4,5)1(6)7/h3-4,7-8,11,13H,1-2,5-6,9-10H2;(H,6,7).
What are the key properties of 7-cyclopropylsulfonyl-4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
7-cyclopropylsulfonyl-4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid has a molecular weight of 444.44 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopropylsulfonyl-4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).