7-(5-fluoropyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid

C19H23F4N7O2 — CID 118742727

IUPAC7-(5-fluoropyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
SMILESCN1CCN(c2ncnc3c2CCN(c2ncc(F)cn2)CC3)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22FN7.C2HF3O2/c1-23-6-8-24(9-7-23)16-14-2-4-25(5-3-15(14)21-12-22-16)17-19-10-13(18)11-20-17;3-2(4,5)1(6)7/h10-12H,2-9H2,1H3;(H,6,7)
InChIKeyJWECVCGVKASTES-UHFFFAOYSA-N
MW457.43 g/mol
LogP1.40
Rot. Bonds2

About 7-(5-fluoropyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid

7-(5-fluoropyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid (PubChem CID 118742727) has the molecular formula C19H23F4N7O2 and a molecular weight of 457.43 g/mol. Its IUPAC name is 7-(5-fluoropyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(5-fluoropyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
PubChem CID118742727
Molecular FormulaC19H23F4N7O2
Molecular Weight457.43 g/mol
Exact Mass457.18
IUPAC Name7-(5-fluoropyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
SMILESCN1CCN(c2ncnc3c2CCN(c2ncc(F)cn2)CC3)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22FN7.C2HF3O2/c1-23-6-8-24(9-7-23)16-14-2-4-25(5-3-15(14)21-12-22-16)17-19-10-13(18)11-20-17;3-2(4,5)1(6)7/h10-12H,2-9H2,1H3;(H,6,7)
InChIKeyJWECVCGVKASTES-UHFFFAOYSA-N
XLogP1.40
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.43
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-(5-fluoropyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

7-(5-Ethylpyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97462146
7-(5-Fluoropyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97516641
4-(4-Methylpiperazin-1-yl)-7-(5-methylpyrimidin-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97516642
7-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 97404646
4-Methyl-7-pyridin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 118742647
7-[(1-Methylimidazol-2-yl)methyl]-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 118742672
7-(5-Ethylpyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 118742723
4-(4-Methylpiperazin-1-yl)-7-(5-methylpyrimidin-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 118742728
4-[ethyl(methyl)amino]-N,N-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 118743557
2-[4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 118744365
N,N-dimethyl-7-[(1-methylimidazol-2-yl)methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid
CID 118744634
2,4-Dimethyl-7-[(1-methylimidazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 118744641

Frequently Asked Questions

What is the IUPAC name of 7-(5-fluoropyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(5-fluoropyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid (CID 118742727) is 7-(5-fluoropyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(5-fluoropyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(5-fluoropyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid is CN1CCN(c2ncnc3c2CCN(c2ncc(F)cn2)CC3)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(5-fluoropyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The InChIKey is JWECVCGVKASTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN7.C2HF3O2/c1-23-6-8-24(9-7-23)16-14-2-4-25(5-3-15(14)21-12-22-16)17-19-10-13(18)11-20-17;3-2(4,5)1(6)7/h10-12H,2-9H2,1H3;(H,6,7).
What are the key properties of 7-(5-fluoropyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
7-(5-fluoropyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid has a molecular weight of 457.43 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-fluoropyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).